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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 12:52:23 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 2.400
*******************************************************************
*********** 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 0.88051817 Isotope 1
5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.242656 0.000000 1.000000 0.000000
IC 11.242656 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44951.92 MHz ( 1.499435 cm-1)
@ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.18 seconds
Total CPU time used in HERMIT: 4.54 seconds
Total wall time used in HERMIT: 1.16 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
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
-0.173288
Huckel EWMO eigenvalues for symmetry : 2
-0.769184 -0.270716
Huckel EWMO eigenvalues for symmetry : 3
-0.769184 -0.270716
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 12:52:24 2020
Host name : nazare034.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -123.985311314 1.95D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996294
@ MULPOP B 0.36; F -0.36;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.152753034 3.91D-01 -1.67D-01 5 1 1 0
Virial theorem: -V/T = 2.001340
@ MULPOP B 0.17; F -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.164212870 1.33D-01 -1.15D-02 5 1 1 0
Virial theorem: -V/T = 1.999428
@ MULPOP B 0.17; F -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.165662943 5.95D-02 -1.45D-03 5 1 1 0
Virial theorem: -V/T = 2.001195
@ MULPOP B 0.16; F -0.16;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.165866678 1.65D-02 -2.04D-04 5 1 1 0
Virial theorem: -V/T = 2.000424
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 6 -124.165896442 2.80D-03 -2.98D-05 5 1 1 0
Virial theorem: -V/T = 2.000531
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 7 -124.165897317 3.45D-04 -8.75D-07 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 8 -124.165897338 5.24D-05 -2.07D-08 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 9 -124.165897339 6.64D-06 -5.57D-10 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 10 -124.165897339 1.31D-06 -9.07D-12 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 11 -124.165897339 2.68D-07 4.83D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.165897338707 2.68D-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 -26.37471847 -7.71001734 -1.69551567 -0.85140075 -0.40593570
0.11713624 0.15196940 0.36095344 0.37162319 0.46557312
0.51786185 0.63237089 0.84150072 1.06636684 1.12358091
1.16524806 1.18270456 1.32007965 1.49216869 1.89199465
1.90944718 2.20076992 2.35032368 2.40885277 2.67591073
2 B1 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064
0.73399869 1.16101953 1.21294003 1.44449775 1.53158093
2.12493667 2.45810641 2.64806909 3.34138584 3.82530409
3.93319420 4.06497585 4.38625955 4.66752927 5.03896214
5.30251358
3 B2 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064
0.73399869 1.16101953 1.21294003 1.44449775 1.53158093
2.12493667 2.45810641 2.64806909 3.34138584 3.82530409
3.93319420 4.06497585 4.38625955 4.66752927 5.03896214
5.30251358
4 A2 0.37162319 1.06636684 1.18270456 1.89199465 2.40885277
3.38749640 3.58273268 3.89677252 5.03020490 5.31794096
5.63091729 11.88879926 12.15363951 14.93573409 15.58219214
31.43395395
E(LUMO) : 0.07749878 au (symmetry 3)
- E(HOMO) : -0.40593570 au (symmetry 1)
------------------------------------------
gap : 0.48343447 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.493 0.897
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.165897338707
@ Nuclear repulsion: 18.750000000000
@ Electronic energy: -142.915897338707
@ Final gradient norm: 0.000000267755
Date and time (Linux) : Wed Jan 22 12:52:25 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 1.0007 -0.0129 0.0072 -0.0004 -0.1111 -0.1007
2 B :s 0.0004 0.0047 0.2163 -0.4568 0.7727 -0.6746 -0.7312
3 B :s -0.0004 -0.0071 0.0135 -0.0744 -0.0835 -3.6740 -3.2387
4 B :s -0.0000 0.0074 -0.0981 0.2226 0.1415 3.3481 4.3404
5 B :s -0.0001 -0.0014 -0.0527 0.1449 0.2151 7.1321 4.7322
6 B :pz 0.0003 0.0300 0.2175 -0.3625 -0.5569 0.2482 0.0137
7 B :pz -0.0007 -0.0177 -0.0065 -0.0249 0.0111 0.2437 -0.6716
8 B :pz 0.0003 -0.0176 -0.1061 0.2238 0.0579 -1.9325 3.1820
9 B :pz -0.0001 -0.0076 -0.0522 0.0985 0.0877 0.8345 -1.5905
10 B :dxx -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388
11 B :dyy -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388
12 B :dzz -0.0001 0.0000 0.0084 -0.0061 -0.0018 0.1610 0.1265
13 B :dxx -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236
14 B :dyy -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236
15 B :dzz -0.0003 -0.0035 0.0120 -0.0532 -0.0433 -1.3797 -1.0449
16 B :dxx -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107
17 B :dyy -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107
18 B :dzz 0.0000 -0.0007 0.0012 -0.0009 -0.0308 -1.4987 -0.9828
19 B :fxxz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161
20 B :fyyz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161
21 B :fzzz -0.0000 0.0004 0.0032 -0.0037 -0.0006 -0.0011 -0.0188
22 B :fxxz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036
23 B :fyyz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036
24 B :fzzz -0.0001 0.0001 0.0046 -0.0140 0.0006 0.1096 -0.3050
25 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473
26 B :g500 0.0000 0.0002 -0.0004 0.0010 0.0020 0.0947 0.0946
27 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876
28 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473
29 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876
30 B :g500 0.0000 0.0000 0.0007 0.0012 0.0011 0.0556 0.0397
31 F :s 1.0018 -0.0001 -0.0090 0.0000 -0.0003 0.0013 0.0050
32 F :s 0.0071 0.0021 0.9150 0.2275 -0.0923 -0.1217 0.1233
33 F :s 0.0001 -0.0008 0.0081 0.0114 -0.0007 -0.0557 -0.0386
34 F :s -0.0023 0.0023 -0.0183 0.0260 -0.0055 -0.0918 0.1073
35 F :s -0.0032 0.0036 -0.0447 0.0594 -0.0153 1.0640 -0.0178
36 F :pz -0.0051 -0.0022 -0.1025 0.8654 0.2109 -0.0615 -0.0574
37 F :pz 0.0029 0.0015 -0.0059 0.0134 0.0035 -0.0276 0.0935
38 F :pz 0.0013 -0.0075 0.0185 -0.0862 -0.0109 0.1474 -0.3925
39 F :pz 0.0012 -0.0005 0.0158 -0.0368 0.0092 -0.5000 0.2259
46 F :dxx 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119
47 F :dyy 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119
48 F :dzz 0.0005 0.0013 0.0081 0.0023 -0.0003 -0.0200 -0.0013
52 F :fxxz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392
53 F :fyyz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392
54 F :fzzz -0.0000 0.0004 -0.0025 0.0086 0.0017 -0.0250 0.0356
Orbital 8 9 10 11 12 13 14
1 B :s 0.1579 -0.0000 0.0518 0.2981 0.0187 -0.0509 -0.0000
2 B :s 0.6116 -0.0000 0.2150 0.6863 0.0401 0.0024 -0.0000
3 B :s 4.9266 -0.0000 2.1110 10.5316 1.3138 -2.4071 -0.0000
4 B :s -10.5117 -0.0000 3.2945 -18.4228 0.5198 2.8880 0.0000
5 B :s -3.9368 -0.0000 -5.3520 -8.1610 -2.3134 2.3838 0.0000
6 B :pz 0.1019 0.0000 0.3051 0.0683 0.7736 1.2764 0.0000
7 B :pz -0.9985 -0.0000 -0.8470 0.6365 2.6077 1.2888 -0.0000
8 B :pz 1.4620 -0.0000 9.3460 -3.8708 -8.3655 -6.5102 -0.0000
9 B :pz -0.7615 -0.0000 -1.2192 0.9633 0.0431 0.8592 -0.0000
10 B :dxx -0.2025 -0.1316 -0.0563 -0.4649 0.0205 0.0261 -0.3337
11 B :dyy -0.2025 0.1316 -0.0563 -0.4649 0.0205 0.0261 0.3337
12 B :dzz -0.2011 0.0000 -0.1601 -0.3527 -0.2253 0.2329 0.0000
13 B :dxx 1.6920 0.7551 0.5198 3.6499 -0.0348 -0.2857 2.3167
14 B :dyy 1.6920 -0.7551 0.5198 3.6499 -0.0348 -0.2857 -2.3167
15 B :dzz 1.2410 -0.0000 1.5183 3.1120 1.9081 -1.9341 -0.0000
16 B :dxx 1.5122 -0.6629 0.8869 2.5560 0.6867 -0.8373 -0.5588
17 B :dyy 1.5122 0.6629 0.8869 2.5560 0.6867 -0.8373 0.5588
18 B :dzz 0.1666 -0.0000 2.6164 2.8009 -0.3466 -0.1099 -0.0000
19 B :fxxz -0.0255 0.0012 -0.0100 0.0128 0.0429 0.0373 -0.0147
20 B :fyyz -0.0255 -0.0012 -0.0100 0.0128 0.0429 0.0373 0.0147
21 B :fzzz -0.0419 0.0000 0.0109 0.0200 0.0746 0.0127 0.0000
22 B :fxxz -0.3043 -0.0128 -0.5590 0.2948 1.0183 0.6466 0.1513
23 B :fyyz -0.3043 0.0128 -0.5590 0.2948 1.0183 0.6466 -0.1513
24 B :fzzz -0.5270 -0.0000 -0.2894 0.2881 1.1392 0.6129 -0.0000
25 B :g500 -0.0665 -0.0632 -0.0168 -0.1553 0.0167 -0.0053 -0.1763
26 B :g500 -0.1330 0.0000 -0.0337 -0.3105 0.0335 -0.0106 0.0000
27 B :g500 -0.1160 -0.0634 -0.0949 -0.2653 -0.1027 0.1100 -0.1740
28 B :g500 -0.0665 0.0632 -0.0168 -0.1553 0.0167 -0.0053 0.1763
29 B :g500 -0.1160 0.0634 -0.0949 -0.2653 -0.1027 0.1100 0.1740
30 B :g500 -0.0675 0.0000 -0.0527 -0.1094 -0.1066 0.1110 0.0000
31 F :s 0.0196 -0.0000 -0.0398 -0.0089 0.0230 -0.0305 -0.0000
32 F :s 0.0449 -0.0000 -0.4644 0.0819 0.0333 -0.1733 -0.0000
33 F :s -0.2748 -0.0000 0.5430 0.1036 -0.2151 0.2843 -0.0000
34 F :s -0.1665 -0.0000 0.7623 -0.1374 -0.4948 0.0314 0.0000
35 F :s 5.1713 0.0000 -10.9094 0.6942 0.3699 -0.7731 0.0000
36 F :pz 0.2097 0.0000 0.0939 -0.1748 -0.0224 0.5550 0.0000
37 F :pz 0.1862 -0.0000 -0.0258 -0.1613 -0.0148 -0.3579 -0.0000
38 F :pz -0.8085 0.0000 0.1277 0.6881 -0.1916 1.7523 0.0000
39 F :pz -1.3970 -0.0000 3.0649 -1.1578 2.4350 -1.5631 -0.0000
40 F :dxx -0.0076 -0.0008 0.0134 0.0046 -0.0091 0.0096 0.0029
41 F :dyy -0.0076 0.0008 0.0134 0.0046 -0.0091 0.0096 -0.0029
42 F :dzz -0.0070 -0.0000 0.0124 0.0019 -0.0066 0.0113 -0.0000
43 F :dxx -0.0176 -0.0022 0.0395 0.0078 -0.0211 0.0175 0.0058
44 F :dyy -0.0176 0.0022 0.0395 0.0078 -0.0211 0.0175 -0.0058
45 F :dzz -0.0280 -0.0000 0.0480 0.0078 0.0031 0.0220 -0.0000
46 F :dxx -0.2478 -0.0073 0.5860 0.0465 -0.2107 0.1706 0.0501
47 F :dyy -0.2478 0.0073 0.5860 0.0465 -0.2107 0.1706 -0.0501
48 F :dzz -0.1186 -0.0000 0.3606 0.0321 -0.3554 0.3001 -0.0000
52 F :fxxz 0.0629 0.0006 0.0187 -0.0703 0.0324 -0.1774 0.0018
53 F :fyyz 0.0629 -0.0006 0.0187 -0.0703 0.0324 -0.1774 -0.0018
54 F :fzzz 0.0519 -0.0000 0.0362 -0.0658 0.0546 -0.1890 -0.0000
57 F :g500 -0.0058 0.0000 0.0110 0.0025 -0.0021 0.0052 0.0002
59 F :g500 -0.0058 -0.0000 0.0110 0.0025 -0.0021 0.0052 -0.0002
Orbital 15
1 B :s -0.6017
2 B :s -3.4856
3 B :s -18.8552
4 B :s 41.7627
5 B :s 6.6256
6 B :pz -0.4211
7 B :pz 0.2822
8 B :pz 5.8721
9 B :pz -0.1029
10 B :dxx 0.8513
11 B :dyy 0.8513
12 B :dzz 0.5557
13 B :dxx -6.8129
14 B :dyy -6.8129
15 B :dzz -4.6056
16 B :dxx -2.8297
17 B :dyy -2.8297
18 B :dzz -1.4887
19 B :fxxz 0.0145
20 B :fyyz 0.0145
21 B :fzzz 0.0330
24 B :fzzz 0.3373
25 B :g500 0.2895
26 B :g500 0.5790
27 B :g500 0.4341
28 B :g500 0.2895
29 B :g500 0.4341
30 B :g500 0.1700
31 F :s -0.0716
33 F :s 1.0667
34 F :s 1.7929
35 F :s -16.7557
36 F :pz -0.0899
37 F :pz -0.2196
38 F :pz 1.0051
39 F :pz 3.9446
40 F :dxx 0.0308
41 F :dyy 0.0308
42 F :dzz 0.0264
43 F :dxx 0.0814
44 F :dyy 0.0814
45 F :dzz 0.0768
46 F :dxx 1.1169
47 F :dyy 1.1169
48 F :dzz 0.8815
52 F :fxxz -0.0787
53 F :fyyz -0.0787
54 F :fzzz -0.0683
55 F :g500 0.0104
56 F :g500 0.0209
57 F :g500 0.0215
58 F :g500 0.0104
59 F :g500 0.0215
60 F :g500 0.0107
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182
2 B :px -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274
3 B :px 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080
4 B :px 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380
5 B :dxz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931
6 B :dxz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223
7 B :dxz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800
8 B :fxxx 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
9 B :fxyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
10 B :fxzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064
11 B :fxxx -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
12 B :fxyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
13 B :fxzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096
14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805
17 F :px -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733
18 F :px 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179
19 F :px -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241
20 F :px 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922
22 F :dxz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121
23 F :dxz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381
24 F :fxxx -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
25 F :fxyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
26 F :fxzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024
27 F :fxxx 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
28 F :fxyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
29 F :fxzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580
Orbital 8 9 10 11
1 B :px 0.0000 -0.0012 1.0880 -0.3541
2 B :px -0.0000 -0.1468 -2.1575 -0.0773
3 B :px 0.0000 1.5334 10.1155 -0.4682
4 B :px -0.0000 -0.0159 -1.2435 -0.1035
5 B :dxz 0.0000 -0.1516 0.1146 0.8308
6 B :dxz -0.0000 1.2321 -0.6713 -4.2671
7 B :dxz 0.0000 0.7272 0.0956 -0.2426
8 B :fxxx 0.0263 0.0145 -0.0732 -0.0088
9 B :fxyy -0.0790 0.0145 -0.0732 -0.0088
10 B :fxzz 0.0000 -0.0347 -0.0855 -0.0017
11 B :fxxx -0.2176 -0.3413 -1.4760 0.0602
12 B :fxyy 0.6527 -0.3413 -1.4760 0.0602
13 B :fxzz -0.0000 1.0959 -1.6001 -0.5063
14 B :g500 -0.0022 -0.0923 0.0533 0.3943
15 B :g500 0.0066 -0.0923 0.0533 0.3943
16 B :g500 0.0000 0.0010 0.0287 0.3298
17 F :px -0.0000 -0.2241 0.1061 0.5936
18 F :px -0.0000 0.7188 -0.2239 1.1884
19 F :px 0.0000 -3.0533 0.9282 -5.1858
20 F :px 0.0000 -1.0512 -0.1469 2.0946
21 F :dxz 0.0000 -0.0145 0.0032 -0.0010
22 F :dxz 0.0000 0.0036 -0.0067 -0.1131
23 F :dxz -0.0000 0.4465 -0.1668 -1.2112
24 F :fxxx -0.0002 0.0038 -0.0007 0.0282
25 F :fxyy 0.0005 0.0038 -0.0007 0.0282
26 F :fxzz -0.0000 0.0129 -0.0024 0.0258
27 F :fxxx -0.0003 0.2873 -0.0847 0.5835
28 F :fxyy 0.0008 0.2873 -0.0847 0.5835
29 F :fxzz -0.0000 0.2185 -0.0634 0.6164
30 F :g500 -0.0001 -0.0073 0.0037 0.0213
31 F :g500 0.0004 -0.0073 0.0037 0.0213
32 F :g500 -0.0000 -0.0061 0.0019 0.0180
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182
2 B :py -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274
3 B :py 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080
4 B :py 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380
5 B :dyz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931
6 B :dyz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223
7 B :dyz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800
8 B :fxxy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
9 B :fyyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
10 B :fyzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064
11 B :fxxy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
12 B :fyyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
13 B :fyzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096
14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805
17 F :py -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733
18 F :py 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179
19 F :py -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241
20 F :py 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922
22 F :dyz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121
23 F :dyz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381
24 F :fxxy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
25 F :fyyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
26 F :fyzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024
27 F :fxxy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
28 F :fyyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
29 F :fyzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580
Orbital 8 9 10 11
1 B :py 0.0000 -0.0012 1.0880 -0.3541
2 B :py -0.0000 -0.1468 -2.1575 -0.0773
3 B :py 0.0000 1.5334 10.1155 -0.4682
4 B :py -0.0000 -0.0159 -1.2435 -0.1035
5 B :dyz 0.0000 -0.1516 0.1146 0.8308
6 B :dyz -0.0000 1.2321 -0.6713 -4.2671
7 B :dyz 0.0000 0.7272 0.0956 -0.2426
8 B :fxxy -0.0790 0.0145 -0.0732 -0.0088
9 B :fyyy 0.0263 0.0145 -0.0732 -0.0088
10 B :fyzz 0.0000 -0.0347 -0.0855 -0.0017
11 B :fxxy 0.6527 -0.3413 -1.4760 0.0602
12 B :fyyy -0.2176 -0.3413 -1.4760 0.0602
13 B :fyzz -0.0000 1.0959 -1.6001 -0.5063
14 B :g500 0.0066 -0.0923 0.0533 0.3943
15 B :g500 -0.0022 -0.0923 0.0533 0.3943
16 B :g500 0.0000 0.0010 0.0287 0.3298
17 F :py -0.0000 -0.2241 0.1061 0.5936
18 F :py 0.0000 0.7188 -0.2239 1.1884
19 F :py -0.0000 -3.0533 0.9282 -5.1858
20 F :py 0.0000 -1.0512 -0.1469 2.0946
21 F :dyz 0.0000 -0.0145 0.0032 -0.0010
22 F :dyz 0.0000 0.0036 -0.0067 -0.1131
23 F :dyz -0.0000 0.4465 -0.1668 -1.2112
24 F :fxxy 0.0005 0.0038 -0.0007 0.0282
25 F :fyyy -0.0002 0.0038 -0.0007 0.0282
26 F :fyzz 0.0000 0.0129 -0.0024 0.0258
27 F :fxxy 0.0008 0.2873 -0.0847 0.5835
28 F :fyyy -0.0003 0.2873 -0.0847 0.5835
29 F :fyzz 0.0000 0.2185 -0.0634 0.6164
30 F :g500 0.0004 -0.0073 0.0037 0.0213
31 F :g500 -0.0001 -0.0073 0.0037 0.0213
32 F :g500 -0.0000 -0.0061 0.0019 0.0180
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2632 -0.6674 -0.2517 0.1236 -1.6088 -0.0000 0.1051
2 B :dxy -1.5102 4.6333 1.7680 -0.8327 7.0357 0.0000 -0.4805
3 B :dxy 1.3257 -1.1177 -0.3524 -0.0383 -0.8537 -0.0000 -0.0098
4 B :fxyz -0.0024 -0.0293 0.1114 0.0611 -0.0313 -0.0000 -0.3938
5 B :fxyz 0.0256 0.3026 -0.9256 -0.7371 0.0372 0.0000 0.0203
6 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 -0.2887 0.1415
7 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 0.2887 0.1415
8 B :g500 0.1268 -0.3480 -0.1511 0.0631 -0.7368 0.0000 -0.5293
9 F :dxy 0.0016 0.0058 -0.0074 0.0027 0.0001 -0.0000 -0.0158
10 F :dxy 0.0044 0.0117 -0.0142 0.1165 -0.0057 0.0000 0.0242
11 F :dxy 0.0146 0.1002 -0.1401 1.2239 -0.0386 -0.0000 0.4866
12 F :fxyz -0.0000 -0.0030 0.0059 0.0011 -0.0009 0.0000 -0.0165
13 F :fxyz -0.0012 0.0036 -0.0294 -0.0006 0.0153 0.0000 0.2408
14 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 -0.0008 -0.0172
15 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 0.0008 -0.0172
16 F :g500 -0.0000 0.0005 0.0025 -0.0248 0.0009 -0.0000 -0.0065
Orbital 8 9 10
1 B :dxy -0.0070 0.3377 -0.0718
2 B :dxy 0.0793 5.2722 -1.6039
3 B :dxy 0.0145 -0.4989 0.0901
4 B :fxyz -1.0339 0.1136 0.3882
5 B :fxyz 0.6495 -0.0167 -0.1100
6 B :g500 -0.0572 -0.6768 0.1741
7 B :g500 -0.0572 -0.6768 0.1741
8 B :g500 0.3705 -0.5831 0.4581
9 F :dxy -0.0056 -0.0388 -0.1738
10 F :dxy -0.0331 -0.0107 -0.0144
11 F :dxy -0.2846 0.0630 0.3865
12 F :fxyz -0.0189 -0.0132 -0.0472
13 F :fxyz 0.1850 0.1831 0.6307
14 F :g500 -0.0021 -0.0256 -0.1106
15 F :g500 -0.0021 -0.0256 -0.1106
16 F :g500 -0.0162 -0.0200 -0.1069
Total CPU time used in SIRIUS : 2.59 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 12:52:25 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 -26.3747
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7100
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 : -124.5194262307226012
Iter. 1: Coupled cluster CC2 energy : -124.5192073001522886
Iter. 2: Coupled cluster CC2 energy : -124.5233651743178029
Iter. 3: Coupled cluster CC2 energy : -124.5247793601639756
Iter. 4: Coupled cluster CC2 energy : -124.5247031269650506
Iter. 5: Coupled cluster CC2 energy : -124.5247034683579841
Iter. 6: Coupled cluster CC2 energy : -124.5247159485636388
Iter. 7: Coupled cluster CC2 energy : -124.5247173127654747
Iter. 8: Coupled cluster CC2 energy : -124.5247170338352163
Iter. 9: Coupled cluster CC2 energy : -124.5247170411746254
CC2 energy converged to within 0.10D-07 is -124.524717041175
Final 2-norm of the CC vector function: 3.03910255D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1658973387
Total MP2 energy: -124.5194262307
Total CC2 energy: -124.5247170412
+--------------------------------------------+
! 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 0.3315693763 9.0224616894
2 0.3620542026 9.8519960111
3 0.4797974911 13.0559538731
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.193147664923970
@@ 1 2 -124.162662838598465
@@ 1 3 -124.044919550080579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1721 %
Double Excitation Contribution : 2.8279 %
||T1||/||T2|| : 5.8619
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 | | 0.901706 |
| 1 1 | 2 3 | 112 | | -0.343903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075618 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.036463 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.041653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2529 %
Double Excitation Contribution : 2.7471 %
||T1||/||T2|| : 5.9499
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 | | 0.369257 |
| 1 1 | 2 3 | 112 | | 0.902512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073978 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.059312 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.034589 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.034500 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.033754 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6648 %
Double Excitation Contribution : 7.3352 %
||T1||/||T2|| : 3.5543
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 | | -0.241613 |
| 2 2 | 1 1 | 166 | | -0.581930 |
| 2 2 | 2 1 | 167 | | -0.254174 |
| 3 3 | 1 1 | 197 | | -0.581930 |
| 3 3 | 2 1 | 198 | | -0.254174 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.065326 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.062559 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.109331 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.065326 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192525
Printed all double excitations greater than 0.054167
--------------------------
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 0.2954107858 8.0385363916
2 0.3311538937 9.0111558347
3 0.4153763998 11.3029668066
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.229306255394590
@@ 1 2 -124.193563147451329
@@ 1 3 -124.109340641376804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4098 %
Double Excitation Contribution (+/-): 0.1431 % / 0.4471 %
||T1||/||T2|| : 12.9783
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 | | 0.928826 |
| 1 1 | 3 3 | 113 | | 0.278608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020778 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.018785 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.015752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5312 %
Double Excitation Contribution (+/-): 0.0849 % / 0.3839 %
||T1||/||T2|| : 14.5708
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 | | 0.961033 |
| 1 1 | 6 3 | 116 | | 0.210708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025884 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015009 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.019036 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.014441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1739 %
Double Excitation Contribution (+/-): 0.8804 % / 0.9457 %
||T1||/||T2|| : 7.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.611205 |
| 2 2 | 2 1 | 167 | | 0.306442 |
| 3 3 | 1 1 | 197 | | 0.611205 |
| 3 3 | 2 1 | 198 | | 0.306442 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027026
*******************************************************************************
--------------------------
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 0.2379498567 6.4749449736
2 0.3901642159 10.6169083844
3 0.5414552217 14.7337460688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.286767184464836
@@ 2 2 -124.134552825254445
@@ 2 3 -123.983261819524444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0680 %
Double Excitation Contribution : 2.9320 %
||T1||/||T2|| : 5.7539
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 | | 0.910154 |
| 2 1 | 2 3 | 64 | | 0.344414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050870 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050727 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037750 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8146 %
Double Excitation Contribution : 3.1854 %
||T1||/||T2|| : 5.5130
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 | | -0.358334 |
| 2 1 | 2 3 | 64 | | 0.893474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085009 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068830 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.047740 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.040443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7948 %
Double Excitation Contribution : 6.2052 %
||T1||/||T2|| : 3.8879
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 | | 0.820215 |
| 1 2 | 2 1 | 95 | | -0.200671 |
| 2 1 | 1 2 | 32 | | 0.390752 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.088223 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.055426 |
| 1 1 2 1 | 32 20 1 3 | 125 130 | 21281 | 0.050397 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.072095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.193695
Printed all double excitations greater than 0.049821
*******************************************************************************
--------------------------
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 0.1287678069 3.5039502687
2 0.3774945397 10.2721489570
3 0.5224324639 14.2161104983
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.395949234227317
@@ 2 2 -124.147222501472683
@@ 2 3 -124.002284577299179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6946 %
Double Excitation Contribution (+/-): 0.0669 % / 0.2384 %
||T1||/||T2|| : 18.0683
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 | | 0.846751 |
| 2 1 | 2 3 | 64 | | 0.511025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3387 %
Double Excitation Contribution (+/-): 0.1140 % / 0.5473 %
||T1||/||T2|| : 12.2560
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 | | -0.519266 |
| 2 1 | 2 3 | 64 | | 0.828223 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031381 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.017744 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8466 %
Double Excitation Contribution (+/-): 0.6749 % / 1.4785 %
||T1||/||T2|| : 6.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.856601 |
| 2 1 | 2 2 | 33 | | -0.450086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.032414 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035930 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.034616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029349
*******************************************************************************
--------------------------
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 0.2379498567 6.4749449736
2 0.3901642159 10.6169083844
3 0.5414552217 14.7337460688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.286767184464836
@@ 3 2 -124.134552825254417
@@ 3 3 -123.983261819524458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0680 %
Double Excitation Contribution : 2.9320 %
||T1||/||T2|| : 5.7539
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 | | 0.910154 |
| 3 1 | 2 3 | 64 | | 0.344414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050870 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050727 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037750 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8146 %
Double Excitation Contribution : 3.1854 %
||T1||/||T2|| : 5.5130
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 | | -0.358334 |
| 3 1 | 2 3 | 64 | | 0.893474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085009 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068830 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.047740 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.040443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7948 %
Double Excitation Contribution : 6.2052 %
||T1||/||T2|| : 3.8879
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 | | 0.820215 |
| 1 3 | 2 1 | 111 | | -0.200671 |
| 3 1 | 1 2 | 32 | | 0.390752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.088223 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.055426 |
| 3 1 1 1 | 16 43 1 3 | 16 153 | 24944 | 0.050397 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.072095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.193695
Printed all double excitations greater than 0.049821
*******************************************************************************
--------------------------
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 0.1287678069 3.5039502687
2 0.3774945397 10.2721489570
3 0.5224324639 14.2161104983
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.395949234227302
@@ 3 2 -124.147222501472669
@@ 3 3 -124.002284577299179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6946 %
Double Excitation Contribution (+/-): 0.0669 % / 0.2384 %
||T1||/||T2|| : 18.0683
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 | | 0.846751 |
| 3 1 | 2 3 | 64 | | 0.511025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3387 %
Double Excitation Contribution (+/-): 0.1140 % / 0.5473 %
||T1||/||T2|| : 12.2560
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 | | -0.519266 |
| 3 1 | 2 3 | 64 | | 0.828223 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031381 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.017744 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8466 %
Double Excitation Contribution (+/-): 0.6749 % / 1.4785 %
||T1||/||T2|| : 6.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.856601 |
| 3 1 | 2 2 | 33 | | -0.450086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034616 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.035930 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029349
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4398083297 11.9677934382
2 0.4399599866 11.9719202328
3 0.5141165721 13.9898235712
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.084908711476402
@@ 4 2 -124.084757054559859
@@ 4 3 -124.010600469109093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7619 %
Double Excitation Contribution : 6.2381 %
||T1||/||T2|| : 3.8769
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 | | 0.608616 |
| 2 3 | 2 1 | 81 | | 0.295876 |
| 3 2 | 1 1 | 49 | | -0.608616 |
| 3 2 | 2 1 | 50 | | -0.295876 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.058968 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.058968 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.058968 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.058968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1872 %
Double Excitation Contribution : 6.8128 %
||T1||/||T2|| : 3.6984
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 | | 0.606984 |
| 2 3 | 2 1 | 81 | | 0.295723 |
| 3 2 | 1 1 | 49 | | 0.606984 |
| 3 2 | 2 1 | 50 | | 0.295723 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.067380 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061167 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.061167 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.067380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4655 %
Double Excitation Contribution : 4.5345 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.972821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.123290 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.046965 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.046965 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075504 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4280013892 11.6465102432
2 0.4392074214 11.9514418913
3 0.5070689859 13.7980489963
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.096715652001265
@@ 4 2 -124.085509619786023
@@ 4 3 -124.017648055272417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0189 %
Double Excitation Contribution (+/-): 0.5438 % / 1.4373 %
||T1||/||T2|| : 7.0340
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 | | 0.614301 |
| 2 3 | 2 1 | 81 | | 0.302036 |
| 3 2 | 1 1 | 49 | | 0.614301 |
| 3 2 | 2 1 | 50 | | 0.302036 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.028229 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7623 %
Double Excitation Contribution (+/-): 0.5782 % / 1.6596 %
||T1||/||T2|| : 6.6097
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 | | -0.621990 |
| 2 3 | 2 1 | 81 | | -0.300923 |
| 3 2 | 1 1 | 49 | | 0.621990 |
| 3 2 | 2 1 | 50 | | 0.300923 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.033294 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.033294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4268 %
Double Excitation Contribution (+/-): 0.0946 % / 0.4786 %
||T1||/||T2|| : 13.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.983856 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028412 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.015671 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018183 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.016392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015142
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 : -124.5247170411746254
Iter. 1: Coupled cluster CCSD energy : -124.5185461872574422
Iter. 2: Coupled cluster CCSD energy : -124.5269157612569018
Iter. 3: Coupled cluster CCSD energy : -124.5289140770658918
Iter. 4: Coupled cluster CCSD energy : -124.5283992770109620
Iter. 5: Coupled cluster CCSD energy : -124.5284551507005517
Iter. 6: Coupled cluster CCSD energy : -124.5284335882237343
Iter. 7: Coupled cluster CCSD energy : -124.5284312475316710
Iter. 8: Coupled cluster CCSD energy : -124.5284310483011154
Iter. 9: Coupled cluster CCSD energy : -124.5284312053107527
Iter. 10: Coupled cluster CCSD energy : -124.5284310279974136
Iter. 11: Coupled cluster CCSD energy : -124.5284310558029119
Iter. 12: Coupled cluster CCSD energy : -124.5284310491721982
CCSD energy converged to within 0.10D-07 is -124.528431049172
Final 2-norm of the CC vector function: 3.98021682D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5247170412
Total CCSD energy: -124.5284310492
+--------------------------------------------+
! 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 0.3347343555 9.1085851547
2 0.3615054982 9.8370650050
3 0.4886701566 13.2973913840
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.193696693711246
@@ 1 2 -124.166925550993582
@@ 1 3 -124.039760892543597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2705 %
Double Excitation Contribution : 4.7295 %
||T1||/||T2|| : 4.4882
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 | | 0.901864 |
| 1 1 | 2 3 | 112 | | -0.320720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.089540 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069999 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.060962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5114 %
Double Excitation Contribution : 6.4886 %
||T1||/||T2|| : 3.7963
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 | | 0.339315 |
| 1 1 | 2 3 | 112 | | 0.890553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095369 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.067523 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.054107 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.086538 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.086538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193403
Printed all double excitations greater than 0.050946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4746 %
Double Excitation Contribution : 64.5254 %
||T1||/||T2|| : 0.7415
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 | | 0.140525 |
| 1 1 | 3 3 | 113 | | 0.217155 |
| 2 2 | 1 1 | 166 | | -0.329031 |
| 2 2 | 2 1 | 167 | | -0.130254 |
| 3 3 | 1 1 | 197 | | -0.329031 |
| 3 3 | 2 1 | 198 | | -0.130254 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.369868 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.387842 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.369868 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.387842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.119121
Printed all double excitations greater than 0.160655
--------------------------
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 0.3008752313 8.1872315177
2 0.3366253896 9.1600428119
3 0.4206108884 11.4454044882
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.227555817889680
@@ 1 2 -124.191805659547313
@@ 1 3 -124.107820160733368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1628 % / 0.8070 %
||T1||/||T2|| : 10.1054
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 | | 0.926440 |
| 1 1 | 3 3 | 113 | | 0.275555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024561 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026011 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.021237 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.022538 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.024542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1412 %
Double Excitation Contribution (+/-): 0.0830 % / 0.7758 %
||T1||/||T2|| : 10.7445
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 | | 0.956553 |
| 1 1 | 6 3 | 116 | | 0.211734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034911 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026359 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019032 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021107 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.021836 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019591 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.019021 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.019021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1360 %
Double Excitation Contribution (+/-): 0.7362 % / 1.1278 %
||T1||/||T2|| : 7.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.606131 |
| 2 2 | 2 1 | 167 | | 0.310120 |
| 3 3 | 1 1 | 197 | | 0.606131 |
| 3 3 | 2 1 | 198 | | 0.310120 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.033460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027306
*******************************************************************************
--------------------------
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 0.2385377100 6.4909412746
2 0.3911520838 10.6437896363
3 0.5494677025 14.9517767645
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.289893339200802
@@ 2 2 -124.137278965391928
@@ 2 3 -123.978963346641208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7851 %
Double Excitation Contribution : 5.2149 %
||T1||/||T2|| : 4.2633
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 | | 0.897256 |
| 2 1 | 2 3 | 64 | | 0.346198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074058 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082680 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.051253 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2457 %
Double Excitation Contribution : 6.7543 %
||T1||/||T2|| : 3.7156
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 | | -0.351935 |
| 2 1 | 2 3 | 64 | | 0.873468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116034 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.128455 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.077690 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.055138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193128
Printed all double excitations greater than 0.051978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4571 %
Double Excitation Contribution : 15.5429 %
||T1||/||T2|| : 2.3310
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 | | 0.743312 |
| 1 2 | 2 1 | 95 | | -0.195756 |
| 2 1 | 1 2 | 32 | | 0.405554 |
| 2 1 | 2 2 | 33 | | 0.194152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.221013 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.181993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.183801
Printed all double excitations greater than 0.078849
*******************************************************************************
--------------------------
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 0.1343339198 3.6554119052
2 0.3810071992 10.3677332841
3 0.5325119624 14.4903876063
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.394097129330859
@@ 2 2 -124.147423849977017
@@ 2 3 -123.995919086734773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4918 %
Double Excitation Contribution (+/-): 0.0698 % / 0.4384 %
||T1||/||T2|| : 13.9913
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 | | 0.846128 |
| 2 1 | 2 3 | 64 | | 0.510073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023769 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016950 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8180 %
Double Excitation Contribution (+/-): 0.1229 % / 1.0591 %
||T1||/||T2|| : 9.1433
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 | | -0.516866 |
| 2 1 | 2 3 | 64 | | 0.826910 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023725 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047528 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023749 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7555 %
Double Excitation Contribution (+/-): 0.5221 % / 1.7224 %
||T1||/||T2|| : 6.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.843912 |
| 2 1 | 2 2 | 33 | | -0.456167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006277 |
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.009042 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.013427 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.008849 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.024043 |
| 2 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | -0.006797 |
| 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.010176 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.021165 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024909 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.011992 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013770 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.013767 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.016988 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.010978 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012610 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008916 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011384 |
| 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006841 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | 0.010001 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.015237 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.011210 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.009050 |
| 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | 0.007357 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.011623 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.014131 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.008279 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.009764 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006964 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008844 |
| 2 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | 0.006814 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016483 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.010731 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.009880 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.017361 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.014479 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | -0.006224 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016434 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.016791 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.011462 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.012312 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.013169 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.013414 |
| 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.009297 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025947 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.013502 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.010756 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.008134 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.009664 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.020866 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.013475 |
| 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.006710 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.015496 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009031 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011623 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.007987 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.011516 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.012110 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.010407 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.017287 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.007045 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.015100 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009718 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.018279 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.010508 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.017511 |
| 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007509 |
| 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | 0.006088 |
| 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006333 |
| 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.013590 |
| 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | 0.008442 |
| 1 1 2 1 | 29 48 1 1 | 122 48 | (-) 7830 | 0.006140 |
| 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | 0.007177 |
| 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | 0.006873 |
| 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.010464 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | 0.008788 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | 0.007791 |
| 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.008028 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.016326 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.006737 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | 0.007574 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | -0.010025 |
| 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | -0.006778 |
| 4 1 3 1 | 12 43 1 1 | 160 43 | (-) 7048 | -0.007325 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.024777 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.014380 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.011776 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.017065 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | -0.010090 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | 0.012415 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009684 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.011723 |
| 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006765 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.019506 |
| 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.010586 |
| 4 1 3 1 | 14 45 1 1 | 162 45 | (-) 7378 | 0.006647 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.013105 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016434 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.011516 |
| 4 3 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006647 |
| 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009297 |
| 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.008028 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006224 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009718 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.017070 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.012693 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.008730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.005993
*******************************************************************************
--------------------------
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 0.2385377100 6.4909412746
2 0.3911520838 10.6437896363
3 0.5494677025 14.9517767645
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.289893339200788
@@ 3 2 -124.137278965392042
@@ 3 3 -123.978963346641223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7851 %
Double Excitation Contribution : 5.2149 %
||T1||/||T2|| : 4.2633
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 | | 0.897256 |
| 3 1 | 2 3 | 64 | | 0.346198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.074058 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082680 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.051253 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2457 %
Double Excitation Contribution : 6.7543 %
||T1||/||T2|| : 3.7156
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 | | -0.351935 |
| 3 1 | 2 3 | 64 | | 0.873468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116034 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.128455 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.077690 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.055138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193128
Printed all double excitations greater than 0.051978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4571 %
Double Excitation Contribution : 15.5429 %
||T1||/||T2|| : 2.3310
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 | | 0.743312 |
| 1 3 | 2 1 | 111 | | -0.195756 |
| 3 1 | 1 2 | 32 | | 0.405554 |
| 3 1 | 2 2 | 33 | | 0.194152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.221013 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.181993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.183801
Printed all double excitations greater than 0.078849
*******************************************************************************
--------------------------
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 0.1343339198 3.6554119052
2 0.3810071992 10.3677332841
3 0.5325119624 14.4903876063
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.394097129330845
@@ 3 2 -124.147423849977116
@@ 3 3 -123.995919086734773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4918 %
Double Excitation Contribution (+/-): 0.0698 % / 0.4384 %
||T1||/||T2|| : 13.9913
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 | | 0.846128 |
| 3 1 | 2 3 | 64 | | 0.510073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023769 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016950 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8180 %
Double Excitation Contribution (+/-): 0.1229 % / 1.0591 %
||T1||/||T2|| : 9.1433
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 | | -0.516866 |
| 3 1 | 2 3 | 64 | | 0.826910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023725 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047528 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023749 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7555 %
Double Excitation Contribution (+/-): 0.5221 % / 1.7224 %
||T1||/||T2|| : 6.5995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.843912 |
| 3 1 | 2 2 | 33 | | -0.456167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006277 |
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.009042 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.013427 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.008849 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.024043 |
| 3 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | -0.006797 |
| 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.010176 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024777 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.014380 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.011776 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.017065 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.010090 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012415 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009684 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011723 |
| 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006765 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | 0.010001 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.014131 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.009764 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008844 |
| 3 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | 0.006814 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.015237 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.011210 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.009050 |
| 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | 0.007357 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016483 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.010731 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.009880 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.017361 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.014479 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.006224 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016434 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.016791 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.011462 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.012312 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.013169 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.013414 |
| 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.009297 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025947 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.013502 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.010756 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.008134 |
| 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.006873 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.015496 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009031 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011623 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.007987 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.011516 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.012110 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.010407 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.017287 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.007045 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.015100 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009718 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.018279 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.010508 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.017511 |
| 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007509 |
| 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | 0.006088 |
| 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006333 |
| 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.010464 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | 0.008788 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | 0.007791 |
| 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.008028 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | 0.007574 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | -0.010025 |
| 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | -0.006778 |
| 1 1 3 1 | 51 43 1 1 | 160 43 | (-) 7048 | -0.007325 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.024909 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.013770 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.016988 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.012610 |
| 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.011384 |
| 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006841 |
| 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.013590 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.019506 |
| 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.010586 |
| 1 1 3 1 | 53 45 1 1 | 162 45 | (-) 7378 | -0.006647 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.013105 |
| 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | 0.008442 |
| 1 1 3 1 | 13 48 1 1 | 122 48 | (-) 7830 | 0.006140 |
| 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | 0.007177 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.020866 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.013475 |
| 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | 0.006710 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.016326 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.006737 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016434 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.011516 |
| 4 2 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006647 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.009664 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.017070 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.012693 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.011623 |
| 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.008279 |
| 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006964 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.008730 |
| 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009297 |
| 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.008028 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006224 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009718 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.021165 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.011992 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.013767 |
| 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | 0.010978 |
| 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.005993
*******************************************************************************
--------------------------
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 0.4179857840 11.3739717625
2 0.4493945512 12.2286477954
3 0.4627120933 12.5910365504
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.110445265179990
@@ 4 2 -124.079036497942909
@@ 4 3 -124.065718955835408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3607 %
Double Excitation Contribution : 58.6393 %
||T1||/||T2|| : 0.8398
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 | | 0.321090 |
| 2 3 | 2 1 | 81 | | 0.164843 |
| 3 2 | 1 1 | 49 | | 0.321090 |
| 3 2 | 2 1 | 50 | | 0.164843 |
| 4 1 | 1 3 | 33 | | -0.368990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.547144 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.328585 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.328585 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.158399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.128625
Printed all double excitations greater than 0.153153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7049 %
Double Excitation Contribution : 6.2951 %
||T1||/||T2|| : 3.8581
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 | | 0.604033 |
| 2 3 | 2 1 | 81 | | 0.300050 |
| 3 2 | 1 1 | 49 | | -0.604033 |
| 3 2 | 2 1 | 50 | | -0.300050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.017044 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.017044 |
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.010953 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024890 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.013529 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.016814 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.011290 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.010953 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024890 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.013529 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.016814 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.011290 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024890 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.016814 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.013529 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | 0.011290 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.010953 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024890 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.016814 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.013529 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.011290 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.010953 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.016071 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | -0.011012 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.028505 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.010316 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.022131 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016903 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.029252 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.011768 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.022160 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.029282 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.014211 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.011102 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.019358 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.011404 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | -0.011501 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.010634 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.016071 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | 0.011012 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.028505 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.010316 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.022131 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016903 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.029252 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.011768 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.022160 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016903 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | 0.011102 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.017576 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.012623 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.028977 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.011641 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.046185 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.026089 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032173 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.027862 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020245 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.011278 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | 0.011622 |
| 3 1 2 1 | 26 47 1 2 | 74 102 | 38080 | 0.010346 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.016587 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.023576 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.016095 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015350 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.012351 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011008 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.017576 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.012623 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.028977 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.011641 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.046185 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.025872 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027095 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021338 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017164 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016903 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | -0.011102 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.046185 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.025872 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027095 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021338 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017164 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.023793 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.016095 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012844 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.046185 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.026089 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032173 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.027862 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020245 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.011278 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | -0.011622 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.029282 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.014211 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.011102 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.019358 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.011404 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.011501 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.010634 |
| 3 2 2 2 | 23 1 1 1 | 71 166 | 45117 | -0.010346 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.016587 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.023793 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.016095 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012844 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.023576 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.016095 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015350 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.012351 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.193603
Printed all double excitations greater than 0.010036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1895 %
Double Excitation Contribution : 24.8105 %
||T1||/||T2|| : 1.7408
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 | | 0.488642 |
| 2 3 | 2 1 | 81 | | 0.238477 |
| 3 2 | 1 1 | 49 | | 0.488642 |
| 3 2 | 2 1 | 50 | | 0.238477 |
| 4 1 | 1 3 | 33 | | 0.373405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.331786 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.193750 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.193750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.173424
Printed all double excitations greater than 0.099620
*******************************************************************************
--------------------------
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 0.4166997243 11.3389762992
2 0.4354858632 11.8501731420
3 0.4656477515 12.6709198714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.111731324832704
@@ 4 2 -124.092945185956935
@@ 4 3 -124.062783297714802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0133 %
Double Excitation Contribution (+/-): 0.7348 % / 34.2519 %
||T1||/||T2|| : 1.3632
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 | | -0.502475 |
| 2 3 | 2 1 | 81 | | -0.253368 |
| 3 2 | 1 1 | 49 | | 0.502475 |
| 3 2 | 2 1 | 50 | | 0.253368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.410680 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.254407 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.254407 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.131196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.161262
Printed all double excitations greater than 0.118299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0285 %
Double Excitation Contribution (+/-): 0.4876 % / 1.4839 %
||T1||/||T2|| : 7.0514
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 | | 0.609270 |
| 2 3 | 2 1 | 81 | | 0.306549 |
| 3 2 | 1 1 | 49 | | 0.609270 |
| 3 2 | 2 1 | 50 | | 0.306549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.006072 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.006072 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.005833 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007483 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.011747 |
| 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.005759 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006353 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005710 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.007929 |
| 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.005687 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.011548 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.006600 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007727 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.011548 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007727 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.006600 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.005833 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005710 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007483 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.011747 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.007929 |
| 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.005759 |
| 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.005687 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006353 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008173 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.013650 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.014852 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.008091 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.015745 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.011376 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.008166 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.013546 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.014906 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.008693 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.005814 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.012340 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.011296 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.011856 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.015155 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.009697 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.007460 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.008675 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.009992 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007232 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.005976 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.005930 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008173 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.013650 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.014852 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008091 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.015745 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.011376 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.008166 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.013546 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.014906 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008693 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.005814 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.012340 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.011296 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.005665 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006311 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.008992 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006560 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.011715 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.014861 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.005942 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.022402 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012334 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016043 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.014248 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010250 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.005788 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.006014 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.006199 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.008673 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011174 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.007208 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007616 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.006255 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006311 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008992 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006560 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011715 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.014861 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005942 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.017853 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.010521 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.012745 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010440 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008245 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.005665 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017853 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.010521 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008823 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.012745 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.007750 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010440 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.006856 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008245 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009469 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.007173 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006153 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.022402 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012334 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016043 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014248 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010250 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.005788 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.006014 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.011856 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.015155 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.009697 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.007460 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.008675 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.009992 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007232 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.005976 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.005930 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.006199 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.008673 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009469 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.007173 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006153 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008823 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011174 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.007208 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007616 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.006255 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.007750 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.006856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.005616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3967 %
Double Excitation Contribution (+/-): 0.5171 % / 14.0863 %
||T1||/||T2|| : 2.4182
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 | | -0.576719 |
| 2 3 | 2 1 | 81 | | -0.283471 |
| 3 2 | 1 1 | 49 | | 0.576719 |
| 3 2 | 2 1 | 50 | | 0.283471 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.254491 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.155443 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.155443 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.077962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.184821
Printed all double excitations greater than 0.076429
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 : -124.5284310491721982
Iter. 1: Coupled cluster CC3 energy : -124.5420044177067211
Iter. 2: Coupled cluster CC3 energy : -124.5415427751655102
Iter. 3: Coupled cluster CC3 energy : -124.5420861147427729
Iter. 4: Coupled cluster CC3 energy : -124.5422690279959710
Iter. 5: Coupled cluster CC3 energy : -124.5422467983717780
Iter. 6: Coupled cluster CC3 energy : -124.5422447187439445
Iter. 7: Coupled cluster CC3 energy : -124.5422460888414378
Iter. 8: Coupled cluster CC3 energy : -124.5422455924782099
Iter. 9: Coupled cluster CC3 energy : -124.5422455656350991
Iter. 10: Coupled cluster CC3 energy : -124.5422455570358409
CC3 energy converged to within 0.10D-07 is -124.542245557036
Final 2-norm of the CC vector function: 9.01838978D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5284310492
Total CC3 energy: -124.5422455570
+--------------------------------------------+
! 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= 0.488670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3270495244 8.8994702633
2 0.3574446522 9.7265637658
3 0.4604502230 12.5294879274
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.215196032667492
@@ 1 2 -124.184800904800781
@@ 1 3 -124.081795334045410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0564 %
Double Excitation Contribution : 5.9436 %
||T1||/||T2|| : 3.9780
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 | | 0.895932 |
| 1 1 | 2 3 | 112 | | -0.322321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097593 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071000 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066992 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056907 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0244 %
Double Excitation Contribution : 7.9756 %
||T1||/||T2|| : 3.3968
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 | | 0.318796 |
| 1 1 | 2 3 | 112 | | 0.889872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099527 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069703 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.103953 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.103953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3745 %
Double Excitation Contribution : 81.6255 %
||T1||/||T2|| : 0.4745
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 | | 0.100173 |
| 1 1 | 2 3 | 112 | | 0.183089 |
| 1 1 | 3 3 | 113 | | 0.201641 |
| 2 2 | 1 1 | 166 | | -0.186486 |
| 3 3 | 1 1 | 197 | | -0.186486 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.425146 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.433104 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.425146 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.433104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.085731
Printed all double excitations greater than 0.180694
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= 0.460450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327203 8.903635
2 0.357524 9.728729
3 0.460762 12.537984
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= 0.460762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327201 8.903600
2 0.357524 9.728710
3 0.460760 12.537910
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.081485843699681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0732 %
Double Excitation Contribution : 5.9268 %
||T1||/||T2|| : 3.9840
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 | | 0.896003 |
| 1 1 | 2 3 | 112 | | -0.322352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097471 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070993 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066924 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056729 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0419 %
Double Excitation Contribution : 7.9581 %
||T1||/||T2|| : 3.4009
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 | | 0.319098 |
| 1 1 | 2 3 | 112 | | 0.889859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099457 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069662 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.103786 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.103786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5123 %
Double Excitation Contribution : 81.4877 %
||T1||/||T2|| : 0.4766
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 | | 0.099992 |
| 1 1 | 2 3 | 112 | | 0.182878 |
| 1 1 | 3 3 | 113 | | 0.202245 |
| 2 2 | 1 1 | 166 | | -0.187809 |
| 3 3 | 1 1 | 197 | | -0.187809 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.424678 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.432858 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.424678 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.432858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.086052
Printed all double excitations greater than 0.180541
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= 0.357524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327718 8.917674
2 0.357797 9.736152
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= 0.357797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327717 8.917646
2 0.357796 9.736137
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.184449105665692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1312 %
Double Excitation Contribution : 5.8688 %
||T1||/||T2|| : 4.0049
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 | | 0.896222 |
| 1 1 | 2 3 | 112 | | -0.322451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097136 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071004 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066729 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056054 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194042
Printed all double excitations greater than 0.048451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1001 %
Double Excitation Contribution : 7.8999 %
||T1||/||T2|| : 3.4144
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 | | 0.320078 |
| 1 1 | 2 3 | 112 | | 0.889816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099272 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069547 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.103226 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.103226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191938
Printed all double excitations greater than 0.056213
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327859 8.921492
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327858 8.921478
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.214387249929757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1469 %
Double Excitation Contribution : 5.8531 %
||T1||/||T2|| : 4.0106
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 | | 0.896299 |
| 1 1 | 2 3 | 112 | | -0.322441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097034 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071005 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066667 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055878 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194059
Printed all double excitations greater than 0.048386
--------------------------
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= 0.420611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2948082905 8.0221416622
2 0.3338017481 9.0832076166
3 0.4175820393 11.3629853101
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.247437266493804
@@ 1 2 -124.208443808970756
@@ 1 3 -124.124663517753504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7445 %
Double Excitation Contribution (+/-): 0.2274 % / 1.0280 %
||T1||/||T2|| : 8.8685
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 | | 0.925201 |
| 1 1 | 3 3 | 113 | | 0.266907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026591 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027547 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023020 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025215 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024713 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9690 %
Double Excitation Contribution (+/-): 0.1133 % / 0.9176 %
||T1||/||T2|| : 9.7977
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 | | 0.952941 |
| 1 1 | 6 3 | 116 | | 0.209202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036832 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026544 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021383 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.022146 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.021147 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.021147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0968 %
Double Excitation Contribution (+/-): 1.2932 % / 1.6100 %
||T1||/||T2|| : 5.7832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.601199 |
| 2 2 | 2 1 | 167 | | 0.311760 |
| 3 3 | 1 1 | 197 | | 0.601199 |
| 3 3 | 2 1 | 198 | | 0.311760 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.051939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034077
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= 0.417582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294817 8.022369
2 0.333806 9.083327
3 0.417586 11.363094
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.124659520110683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7446 %
Double Excitation Contribution (+/-): 0.2275 % / 1.0280 %
||T1||/||T2|| : 8.8687
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 | | 0.925204 |
| 1 1 | 3 3 | 113 | | 0.266905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026590 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027547 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023020 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025215 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024711 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9690 %
Double Excitation Contribution (+/-): 0.1133 % / 0.9176 %
||T1||/||T2|| : 9.7977
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 | | 0.952946 |
| 1 1 | 6 3 | 116 | | 0.209203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036833 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026545 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021383 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.022146 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.021146 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.021146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0982 %
Double Excitation Contribution (+/-): 1.2923 % / 1.6095 %
||T1||/||T2|| : 5.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.601206 |
| 2 2 | 2 1 | 167 | | 0.311764 |
| 3 3 | 1 1 | 197 | | 0.601206 |
| 3 3 | 2 1 | 198 | | 0.311764 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.051907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034069
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= 0.333806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295167 8.031911
2 0.334000 9.088602
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= 0.334000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295167 8.031897
2 0.334000 9.088595
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 -124.208245823742843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7557 %
Double Excitation Contribution (+/-): 0.2249 % / 1.0193 %
||T1||/||T2|| : 8.9089
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 | | 0.925297 |
| 1 1 | 3 3 | 113 | | 0.267194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026493 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027514 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023011 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025214 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024477 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.1122 % / 0.9129 %
||T1||/||T2|| : 9.8262
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 | | 0.953130 |
| 1 1 | 6 3 | 116 | | 0.209304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036766 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026549 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021356 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.022135 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.021090 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.021090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295322 8.036111
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295321 8.036101
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 -124.246924284392620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7607 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0155 %
||T1||/||T2|| : 8.9269
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 | | 0.925285 |
| 1 1 | 3 3 | 113 | | 0.267366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026454 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027480 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.023002 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025204 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024379 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022265
*******************************************************************************
--------------------------
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= 0.549468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2358136032 6.4168145586
2 0.3864793352 10.5166376804
3 0.5372249648 14.6186349244
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.306431953836707
@@ 2 2 -124.155766221797066
@@ 2 3 -124.005020592233123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9802 %
Double Excitation Contribution : 6.0198 %
||T1||/||T2|| : 3.9512
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 | | 0.897754 |
| 2 1 | 2 3 | 64 | | 0.334585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081979 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087860 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053192 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193887
Printed all double excitations greater than 0.049070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8305 %
Double Excitation Contribution : 8.1695 %
||T1||/||T2|| : 3.3527
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 | | -0.337316 |
| 2 1 | 2 3 | 64 | | 0.871548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129143 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140953 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081632 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.058036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191657
Printed all double excitations greater than 0.057165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0292 %
Double Excitation Contribution : 37.9708 %
||T1||/||T2|| : 1.2781
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 | | 0.461132 |
| 2 1 | 1 2 | 32 | | 0.497993 |
| 2 1 | 2 2 | 33 | | 0.249735 |
| 2 1 | 3 3 | 65 | | 0.223181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.360286 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.140044 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.286241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.157517
Printed all double excitations greater than 0.123241
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= 0.537225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235850 6.417801
2 0.386521 10.517782
3 0.537326 14.621372
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= 0.537326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235850 6.417794
2 0.386521 10.517774
3 0.537325 14.621354
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.004920677905645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9841 %
Double Excitation Contribution : 6.0159 %
||T1||/||T2|| : 3.9525
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 | | 0.897746 |
| 2 1 | 2 3 | 64 | | 0.334646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081923 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087839 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053185 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193891
Printed all double excitations greater than 0.049055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8367 %
Double Excitation Contribution : 8.1633 %
||T1||/||T2|| : 3.3541
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 | | -0.337405 |
| 2 1 | 2 3 | 64 | | 0.871545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129062 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140927 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081626 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.058023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191663
Printed all double excitations greater than 0.057143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.1829 %
Double Excitation Contribution : 37.8171 %
||T1||/||T2|| : 1.2823
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 | | 0.462297 |
| 2 1 | 1 2 | 32 | | 0.498347 |
| 2 1 | 2 2 | 33 | | 0.249864 |
| 2 1 | 3 3 | 65 | | 0.222959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.359451 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139691 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.285617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8969
Printed all single excitations greater than 0.157712
Printed all double excitations greater than 0.122991
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= 0.386521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236270 6.429221
2 0.387010 10.531080
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= 0.387010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236268 6.429190
2 0.387009 10.531046
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 -124.155236717223275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0332 %
Double Excitation Contribution : 5.9668 %
||T1||/||T2|| : 3.9698
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 | | 0.897691 |
| 2 1 | 2 3 | 64 | | 0.335434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081456 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087600 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053056 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193941
Printed all double excitations greater than 0.048854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9283 %
Double Excitation Contribution : 8.0717 %
||T1||/||T2|| : 3.3748
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 | | -0.338495 |
| 2 1 | 2 3 | 64 | | 0.871592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.128219 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140238 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081442 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.057878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236638 6.439242
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236637 6.439222
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 -124.305608504882358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0758 %
Double Excitation Contribution : 5.9242 %
||T1||/||T2|| : 3.9850
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 | | 0.897674 |
| 2 1 | 2 3 | 64 | | 0.336036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081056 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087393 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052949 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193985
Printed all double excitations greater than 0.048679
*******************************************************************************
--------------------------
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= 0.532512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344166200 3.6576622914
2 0.3763085097 10.2398754392
3 0.5221492710 14.2084044272
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.407828937023638
@@ 2 2 -124.165937047327347
@@ 2 3 -124.020096286068792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3768 %
Double Excitation Contribution (+/-): 0.0887 % / 0.5344 %
||T1||/||T2|| : 12.6281
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 | | 0.849387 |
| 2 1 | 2 3 | 64 | | 0.504261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026522 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018350 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5280 %
Double Excitation Contribution (+/-): 0.1777 % / 1.2942 %
||T1||/||T2|| : 8.1815
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 | | -0.508630 |
| 2 1 | 2 3 | 64 | | 0.830793 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.032803 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051256 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8476 %
Double Excitation Contribution (+/-): 1.7109 % / 5.4414 %
||T1||/||T2|| : 3.6030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.826284 |
| 2 1 | 2 2 | 33 | | -0.451664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.070169 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.083796 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.097800 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.059241 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.054499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053488
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= 0.522149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134430 3.658032
2 0.376330 10.240470
3 0.522241 14.210912
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.020004122533052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3770 %
Double Excitation Contribution (+/-): 0.0887 % / 0.5343 %
||T1||/||T2|| : 12.6299
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 | | 0.849373 |
| 2 1 | 2 3 | 64 | | 0.504284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026524 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018352 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5281 %
Double Excitation Contribution (+/-): 0.1777 % / 1.2942 %
||T1||/||T2|| : 8.1816
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 | | -0.508666 |
| 2 1 | 2 3 | 64 | | 0.830772 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.032804 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051256 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9557 %
Double Excitation Contribution (+/-): 1.6833 % / 5.3609 %
||T1||/||T2|| : 3.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.826718 |
| 2 1 | 2 2 | 33 | | -0.451910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.069115 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.082801 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.096362 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.058448 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.053672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192827
Printed all double excitations greater than 0.053082
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= 0.376330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134654 3.664124
2 0.376831 10.254084
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= 0.376831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134654 3.664111
2 0.376830 10.254059
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 -124.165415801746505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3833 %
Double Excitation Contribution (+/-): 0.0877 % / 0.5291 %
||T1||/||T2|| : 12.6941
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 | | 0.849158 |
| 2 1 | 2 3 | 64 | | 0.504671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026388 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018301 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.1737 % / 1.2776 %
||T1||/||T2|| : 8.2405
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 | | -0.509355 |
| 2 1 | 2 3 | 64 | | 0.830442 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.032150 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051074 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134970 3.672718
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134970 3.672711
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 -124.407275903800056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3918 %
Double Excitation Contribution (+/-): 0.0863 % / 0.5219 %
||T1||/||T2|| : 12.7835
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 | | 0.848872 |
| 2 1 | 2 3 | 64 | | 0.505187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026207 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018232 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015598
*******************************************************************************
--------------------------
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= 0.549468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2358136032 6.4168145586
2 0.3864793352 10.5166376804
3 0.5372249648 14.6186349244
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.306431953836707
@@ 3 2 -124.155766221796796
@@ 3 3 -124.005020592233109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9802 %
Double Excitation Contribution : 6.0198 %
||T1||/||T2|| : 3.9512
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 | | 0.897754 |
| 3 1 | 2 3 | 64 | | 0.334585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081979 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087860 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053192 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193887
Printed all double excitations greater than 0.049070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8305 %
Double Excitation Contribution : 8.1695 %
||T1||/||T2|| : 3.3527
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 | | -0.337316 |
| 3 1 | 2 3 | 64 | | 0.871548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129143 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140953 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081632 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.058036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191657
Printed all double excitations greater than 0.057165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0292 %
Double Excitation Contribution : 37.9708 %
||T1||/||T2|| : 1.2781
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 | | 0.461132 |
| 3 1 | 1 2 | 32 | | 0.497993 |
| 3 1 | 2 2 | 33 | | 0.249735 |
| 3 1 | 3 3 | 65 | | 0.223181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.360286 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.140044 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.286241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.157517
Printed all double excitations greater than 0.123241
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= 0.537225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235850 6.417801
2 0.386521 10.517782
3 0.537326 14.621372
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= 0.537326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235850 6.417794
2 0.386521 10.517774
3 0.537325 14.621354
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.004920677905631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9841 %
Double Excitation Contribution : 6.0159 %
||T1||/||T2|| : 3.9525
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 | | 0.897746 |
| 3 1 | 2 3 | 64 | | 0.334646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081923 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087839 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053185 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193891
Printed all double excitations greater than 0.049055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8367 %
Double Excitation Contribution : 8.1633 %
||T1||/||T2|| : 3.3541
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 | | -0.337405 |
| 3 1 | 2 3 | 64 | | 0.871545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.129062 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140927 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081626 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.058023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191663
Printed all double excitations greater than 0.057143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.1829 %
Double Excitation Contribution : 37.8171 %
||T1||/||T2|| : 1.2823
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 | | 0.462297 |
| 3 1 | 1 2 | 32 | | 0.498347 |
| 3 1 | 2 2 | 33 | | 0.249864 |
| 3 1 | 3 3 | 65 | | 0.222959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.359451 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139691 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.285617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8969
Printed all single excitations greater than 0.157712
Printed all double excitations greater than 0.122991
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= 0.386521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236270 6.429221
2 0.387010 10.531080
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= 0.387010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236268 6.429190
2 0.387009 10.531046
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 -124.155236717223005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0332 %
Double Excitation Contribution : 5.9668 %
||T1||/||T2|| : 3.9698
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 | | 0.897691 |
| 3 1 | 2 3 | 64 | | 0.335434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081456 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087600 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053056 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193941
Printed all double excitations greater than 0.048854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9283 %
Double Excitation Contribution : 8.0717 %
||T1||/||T2|| : 3.3748
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 | | -0.338495 |
| 3 1 | 2 3 | 64 | | 0.871592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.128219 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140238 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.081442 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.057878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236638 6.439242
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236637 6.439222
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 -124.305608504882358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0758 %
Double Excitation Contribution : 5.9242 %
||T1||/||T2|| : 3.9850
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 | | 0.897674 |
| 3 1 | 2 3 | 64 | | 0.336036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081056 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.087393 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052949 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193985
Printed all double excitations greater than 0.048679
*******************************************************************************
--------------------------
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= 0.532512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344166200 3.6576622914
2 0.3763085097 10.2398754392
3 0.5221492710 14.2084044272
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.407828937023623
@@ 3 2 -124.165937047327091
@@ 3 3 -124.020096286068778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3768 %
Double Excitation Contribution (+/-): 0.0887 % / 0.5344 %
||T1||/||T2|| : 12.6281
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 | | 0.849387 |
| 3 1 | 2 3 | 64 | | 0.504261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026522 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018350 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5280 %
Double Excitation Contribution (+/-): 0.1777 % / 1.2942 %
||T1||/||T2|| : 8.1815
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 | | -0.508630 |
| 3 1 | 2 3 | 64 | | 0.830793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.032803 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051256 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8476 %
Double Excitation Contribution (+/-): 1.7109 % / 5.4414 %
||T1||/||T2|| : 3.6030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.826284 |
| 3 1 | 2 2 | 33 | | -0.451664 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.083796 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.070169 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.097800 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.059241 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.054499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053488
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= 0.522149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134430 3.658032
2 0.376330 10.240470
3 0.522241 14.210912
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.020004122533038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3770 %
Double Excitation Contribution (+/-): 0.0887 % / 0.5343 %
||T1||/||T2|| : 12.6299
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 | | 0.849373 |
| 3 1 | 2 3 | 64 | | 0.504284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026524 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018352 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5281 %
Double Excitation Contribution (+/-): 0.1777 % / 1.2942 %
||T1||/||T2|| : 8.1816
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 | | -0.508666 |
| 3 1 | 2 3 | 64 | | 0.830772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.032804 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051256 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9557 %
Double Excitation Contribution (+/-): 1.6833 % / 5.3609 %
||T1||/||T2|| : 3.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.826718 |
| 3 1 | 2 2 | 33 | | -0.451910 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.082801 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.069115 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.096362 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.058448 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.053672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192827
Printed all double excitations greater than 0.053082
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= 0.376330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134654 3.664124
2 0.376831 10.254084
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= 0.376831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134654 3.664111
2 0.376830 10.254059
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 -124.165415801746263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3833 %
Double Excitation Contribution (+/-): 0.0877 % / 0.5291 %
||T1||/||T2|| : 12.6941
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 | | 0.849158 |
| 3 1 | 2 3 | 64 | | 0.504671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026388 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018301 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.1737 % / 1.2776 %
||T1||/||T2|| : 8.2405
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 | | -0.509355 |
| 3 1 | 2 3 | 64 | | 0.830442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.032150 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051074 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134970 3.672718
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134970 3.672711
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 -124.407275903800056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3918 %
Double Excitation Contribution (+/-): 0.0863 % / 0.5219 %
||T1||/||T2|| : 12.7835
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 | | 0.848872 |
| 3 1 | 2 3 | 64 | | 0.505187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026207 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018232 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015598
*******************************************************************************
--------------------------
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= 0.462712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945024429 10.7349575458
2 0.4427981155 12.0491496496
3 0.4513780140 12.2826205640
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.147743114124083
@@ 4 2 -124.099447441488479
@@ 4 3 -124.090867542995952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0865 %
Double Excitation Contribution : 74.9135 %
||T1||/||T2|| : 0.5787
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 | | 0.221154 |
| 2 3 | 2 1 | 81 | | 0.115965 |
| 3 2 | 1 1 | 49 | | 0.221154 |
| 3 2 | 2 1 | 50 | | 0.115965 |
| 4 1 | 1 3 | 33 | | -0.335119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.628668 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.371330 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.371330 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.100173
Printed all double excitations greater than 0.173105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1157 %
Double Excitation Contribution : 9.8843 %
||T1||/||T2|| : 3.0194
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 | | 0.589543 |
| 2 3 | 2 1 | 81 | | 0.299963 |
| 3 2 | 1 1 | 49 | | -0.589543 |
| 3 2 | 2 1 | 50 | | -0.299963 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.066043 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.066043 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.066043 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.066043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3662 %
Double Excitation Contribution : 19.6338 %
||T1||/||T2|| : 2.0232
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 | | 0.539584 |
| 2 3 | 2 1 | 81 | | 0.272965 |
| 3 2 | 1 1 | 49 | | 0.539584 |
| 3 2 | 2 1 | 50 | | 0.272965 |
| 4 1 | 1 3 | 33 | | 0.224210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.244697 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.139112 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.139112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.179294
Printed all double excitations greater than 0.088620
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= 0.451378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394614 10.737992
2 0.442833 12.050109
3 0.451422 12.283811
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.090823793174138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1278 %
Double Excitation Contribution : 74.8722 %
||T1||/||T2|| : 0.5793
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 | | 0.221438 |
| 2 3 | 2 1 | 81 | | 0.116116 |
| 3 2 | 1 1 | 49 | | 0.221438 |
| 3 2 | 2 1 | 50 | | 0.116116 |
| 4 1 | 1 3 | 33 | | -0.335242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.628443 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.371259 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.371259 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.100255
Printed all double excitations greater than 0.173057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1358 %
Double Excitation Contribution : 9.8642 %
||T1||/||T2|| : 3.0229
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 | | 0.589617 |
| 2 3 | 2 1 | 81 | | 0.299982 |
| 3 2 | 1 1 | 49 | | -0.589617 |
| 3 2 | 2 1 | 50 | | -0.299982 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.065917 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065917 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.065917 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.065917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.189880
Printed all double excitations greater than 0.062815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3639 %
Double Excitation Contribution : 19.6361 %
||T1||/||T2|| : 2.0230
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 | | 0.539533 |
| 2 3 | 2 1 | 81 | | 0.272929 |
| 3 2 | 1 1 | 49 | | 0.539533 |
| 3 2 | 2 1 | 50 | | 0.272929 |
| 4 1 | 1 3 | 33 | | 0.224491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.244939 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.139286 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.139286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.179292
Printed all double excitations greater than 0.088625
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= 0.442833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394698 10.740276
2 0.442861 12.050852
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.099384868909482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1515 %
Double Excitation Contribution : 74.8485 %
||T1||/||T2|| : 0.5797
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 | | 0.221530 |
| 2 3 | 2 1 | 81 | | 0.116160 |
| 3 2 | 1 1 | 49 | | 0.221530 |
| 3 2 | 2 1 | 50 | | 0.116160 |
| 4 1 | 1 3 | 33 | | -0.335432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.628323 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.371225 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.371225 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.100303
Printed all double excitations greater than 0.173030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1525 %
Double Excitation Contribution : 9.8475 %
||T1||/||T2|| : 3.0257
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 | | 0.589680 |
| 2 3 | 2 1 | 81 | | 0.299993 |
| 3 2 | 1 1 | 49 | | -0.589680 |
| 3 2 | 2 1 | 50 | | -0.299993 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.065823 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065823 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.065823 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.065823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.189897
Printed all double excitations greater than 0.062761
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395159 10.752813
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395154 10.752699
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.147091142682015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3635 %
Double Excitation Contribution : 74.6365 %
||T1||/||T2|| : 0.5829
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 | | 0.222783 |
| 2 3 | 2 1 | 81 | | 0.116810 |
| 3 2 | 1 1 | 49 | | 0.222783 |
| 3 2 | 2 1 | 50 | | 0.116810 |
| 4 1 | 1 3 | 33 | | -0.336408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.627230 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.370807 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.370807 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.176799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.100724
Printed all double excitations greater than 0.172785
*******************************************************************************
--------------------------
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= 0.465648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3865197282 10.5177368298
2 0.4306974240 11.7198730837
3 0.4503051210 12.2534256593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.155725828798182
@@ 4 2 -124.111548132999943
@@ 4 3 -124.091940436034605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0504 %
Double Excitation Contribution (+/-): 1.4848 % / 65.4648 %
||T1||/||T2|| : 0.7026
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 | | -0.357119 |
| 2 3 | 2 1 | 81 | | -0.183350 |
| 3 2 | 1 1 | 49 | | 0.357119 |
| 3 2 | 2 1 | 50 | | 0.183350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.573987 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.352072 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.352072 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.183212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.114979
Printed all double excitations greater than 0.163646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8745 %
Double Excitation Contribution (+/-): 0.7506 % / 2.3749 %
||T1||/||T2|| : 5.5673
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 | | 0.602776 |
| 2 3 | 2 1 | 81 | | 0.308822 |
| 3 2 | 1 1 | 49 | | 0.602776 |
| 3 2 | 2 1 | 50 | | 0.308822 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008117 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009277 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014661 |
| 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.007274 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007330 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007574 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009809 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.014640 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007666 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009655 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.014640 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009655 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007666 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008117 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007574 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009277 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014661 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009809 |
| 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.007274 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007330 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008961 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.018923 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.022328 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011083 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007413 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.020067 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015281 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010686 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016739 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018863 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010881 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007387 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.014573 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013397 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016323 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021876 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012402 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.010131 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010855 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012802 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008743 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007358 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008107 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008961 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.018923 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.022328 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011083 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007413 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.020067 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015281 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010686 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016739 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018863 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010881 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007387 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.014573 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013397 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007238 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008538 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.011404 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.008199 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.013956 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.017257 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032689 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018183 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.019621 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016454 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011245 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.007617 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.010292 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016927 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010812 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009612 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007446 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008538 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.011404 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.008199 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.013956 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.017257 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027593 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.016263 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016087 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012316 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.009193 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007238 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027593 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.016263 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012039 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016087 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009266 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012316 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008114 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.009193 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.015007 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010954 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007934 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032689 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018183 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.019621 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016454 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011245 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016323 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021876 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012402 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.010131 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010855 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012802 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008743 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007358 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008107 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.007617 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.010292 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.015007 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010954 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007934 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012039 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016927 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010812 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009612 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007446 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009266 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.007072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9757 %
Double Excitation Contribution (+/-): 0.7849 % / 6.2394 %
||T1||/||T2|| : 3.6382
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 | | -0.598845 |
| 2 3 | 2 1 | 81 | | -0.303078 |
| 3 2 | 1 1 | 49 | | 0.598845 |
| 3 2 | 2 1 | 50 | | 0.303078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.133440 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.080388 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.080388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053007
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= 0.450305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386711 10.522934
2 0.430730 11.720749
3 0.450370 12.255197
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.091875336033070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1849 %
Double Excitation Contribution (+/-): 1.4797 % / 65.3354 %
||T1||/||T2|| : 0.7047
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 | | -0.357841 |
| 2 3 | 2 1 | 81 | | -0.183725 |
| 3 2 | 1 1 | 49 | | 0.357841 |
| 3 2 | 2 1 | 50 | | 0.183725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.573391 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.351759 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.351759 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.183037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.115213
Printed all double excitations greater than 0.163481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8832 %
Double Excitation Contribution (+/-): 0.7489 % / 2.3679 %
||T1||/||T2|| : 5.5753
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 | | 0.602816 |
| 2 3 | 2 1 | 81 | | 0.308820 |
| 3 2 | 1 1 | 49 | | 0.602816 |
| 3 2 | 2 1 | 50 | | 0.308820 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008105 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009263 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014640 |
| 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.007265 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007324 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007565 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009795 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.014621 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007661 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009644 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.014621 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009644 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007661 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008105 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007565 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009263 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014640 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009795 |
| 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.007265 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007324 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008957 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.018900 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.022290 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011066 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007402 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.020033 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015256 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010670 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016722 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018843 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010865 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007378 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.014559 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013386 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016304 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021843 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012381 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.010115 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010844 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012788 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008733 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007351 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008097 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008957 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.018900 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.022290 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011066 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007402 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.020033 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015256 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010670 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016722 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018843 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010865 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007378 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.014559 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013386 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007226 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008520 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.011386 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.008187 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.013943 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.017243 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032601 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018135 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.019597 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016442 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011241 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.007608 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.010283 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016880 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010786 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009600 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007439 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008520 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.011386 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.008187 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.013943 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.017243 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027502 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.016213 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016062 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012303 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.009189 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007226 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027502 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.016213 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012013 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016062 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009257 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012303 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008107 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.009189 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014959 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010925 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007921 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032601 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018135 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.019597 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016442 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011241 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016304 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021843 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012381 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.010115 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010844 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012788 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008733 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007351 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008097 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.007608 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.010283 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014959 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010925 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007921 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012013 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016880 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010786 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009600 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007439 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009257 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.007062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9687 %
Double Excitation Contribution (+/-): 0.7830 % / 6.2484 %
||T1||/||T2|| : 3.6362
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 | | -0.598826 |
| 2 3 | 2 1 | 81 | | -0.303063 |
| 3 2 | 1 1 | 49 | | 0.598826 |
| 3 2 | 2 1 | 50 | | 0.303063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.133800 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.080608 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.080608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053033
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= 0.430730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386950 10.529452
2 0.430774 11.721965
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.111471254108523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3529 %
Double Excitation Contribution (+/-): 1.4716 % / 65.1755 %
||T1||/||T2|| : 0.7074
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 | | -0.358748 |
| 2 3 | 2 1 | 81 | | -0.184188 |
| 3 2 | 1 1 | 49 | | 0.358748 |
| 3 2 | 2 1 | 50 | | 0.184188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.572650 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.351377 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.351377 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.182871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.115504
Printed all double excitations greater than 0.163275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8949 %
Double Excitation Contribution (+/-): 0.7465 % / 2.3586 %
||T1||/||T2|| : 5.5861
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 | | 0.602872 |
| 2 3 | 2 1 | 81 | | 0.308816 |
| 3 2 | 1 1 | 49 | | 0.602872 |
| 3 2 | 2 1 | 50 | | 0.308816 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008085 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009248 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014615 |
| 4 2 2 1 | 6 1 1 3 | 99 63 | (-) 10267 | 0.007254 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007317 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007549 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009780 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.014596 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007654 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009629 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.014596 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009629 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007654 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008085 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007549 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009248 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014615 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009780 |
| 3 1 1 2 | 1 22 3 1 | 63 115 | (-) 18759 | -0.007254 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007317 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008953 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.018853 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.022225 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011039 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007382 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.019992 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015219 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010648 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016697 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018814 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010848 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007365 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.014543 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013371 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016267 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021787 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012357 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.010092 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010828 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012769 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008723 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007341 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008081 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008953 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.018853 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.022225 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011039 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007382 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.019992 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015219 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010648 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016697 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018814 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010848 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007365 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.014543 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013371 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007211 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008499 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.011364 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.008173 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.013927 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.017227 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032488 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018075 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.019565 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016426 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011234 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.007599 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.010272 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016820 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010751 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009583 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007431 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008499 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.011364 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.008173 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.013927 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.017227 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027389 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.016151 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016032 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012289 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.009182 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007211 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027389 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.016151 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011983 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016032 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009246 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012289 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008100 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.009182 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014900 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010889 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007906 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032488 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018075 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.019565 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016426 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011234 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016267 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021787 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012357 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.010092 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010828 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012769 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008723 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007341 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008081 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.007599 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.010272 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014900 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010889 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007906 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011983 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016820 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010751 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009583 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007431 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009246 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.007049
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387475 10.543744
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387472 10.543648
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.154773605826023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7262 %
Double Excitation Contribution (+/-): 1.4562 % / 64.8176 %
||T1||/||T2|| : 0.7134
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 | | -0.360749 |
| 2 3 | 2 1 | 81 | | -0.185214 |
| 3 2 | 1 1 | 49 | | 0.360749 |
| 3 2 | 2 1 | 50 | | 0.185214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.570991 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.350509 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.350509 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.182448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.116148
Printed all double excitations greater than 0.162817
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1658973387
Total MP2 energy: -124.5194262307
Total CC2 energy: -124.5247170412
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3315694 | 9.02246 | 72771.066 | 97.17 |
| ^1A1 | 2 | 0.3620542 | 9.85200 | 79461.712 | 97.25 |
| ^1A1 | 3 | 0.4797975 | 13.05595 | 105303.377 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2954108 | 8.03854 | 64835.173 | 99.41 |
| ^3A1 | 2 | 0.3311539 | 9.01116 | 72679.878 | 99.53 |
| ^3A1 | 3 | 0.4153764 | 11.30297 | 91164.581 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2379499 | 6.47494 | 52223.957 | 97.07 |
| ^1B1 | 2 | 0.3901642 | 10.61691 | 85631.147 | 96.81 |
| ^1B1 | 3 | 0.5414552 | 14.73375 | 118835.684 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1287678 | 3.50395 | 28261.267 | 99.69 |
| ^3B1 | 2 | 0.3774945 | 10.27215 | 82850.474 | 99.34 |
| ^3B1 | 3 | 0.5224325 | 14.21611 | 114660.671 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2379499 | 6.47494 | 52223.957 | 97.07 |
| ^1B2 | 2 | 0.3901642 | 10.61691 | 85631.147 | 96.81 |
| ^1B2 | 3 | 0.5414552 | 14.73375 | 118835.684 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1287678 | 3.50395 | 28261.267 | 99.69 |
| ^3B2 | 2 | 0.3774945 | 10.27215 | 82850.474 | 99.34 |
| ^3B2 | 3 | 0.5224325 | 14.21611 | 114660.671 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4398083 | 11.96779 | 96526.770 | 93.76 |
| ^1A2 | 2 | 0.4399600 | 11.97192 | 96560.055 | 93.19 |
| ^1A2 | 3 | 0.5141166 | 13.98982 | 112835.544 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4280014 | 11.64651 | 93935.446 | 98.02 |
| ^3A2 | 2 | 0.4392074 | 11.95144 | 96394.886 | 97.76 |
| ^3A2 | 3 | 0.5070690 | 13.79805 | 111288.778 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1931476649
2 ^1A1 -124.1626628386
3 ^1A1 -124.0449195501
1 ^3A1 -124.2293062554
2 ^3A1 -124.1935631475
3 ^3A1 -124.1093406414
1 ^1B1 -124.2867671845
2 ^1B1 -124.1345528253
3 ^1B1 -123.9832618195
1 ^3B1 -124.3959492342
2 ^3B1 -124.1472225015
3 ^3B1 -124.0022845773
1 ^1B2 -124.2867671845
2 ^1B2 -124.1345528253
3 ^1B2 -123.9832618195
1 ^3B2 -124.3959492342
2 ^3B2 -124.1472225015
3 ^3B2 -124.0022845773
1 ^1A2 -124.0849087115
2 ^1A2 -124.0847570546
3 ^1A2 -124.0106004691
1 ^3A2 -124.0967156520
2 ^3A2 -124.0855096198
3 ^3A2 -124.0176480553
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5247170412
Total CCSD energy: -124.5284310492
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3347344 | 9.10859 | 73465.699 | 95.27 |
| ^1A1 | 2 | 0.3615055 | 9.83707 | 79341.285 | 93.51 |
| ^1A1 | 3 | 0.4886702 | 13.29739 | 107250.701 | 35.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3008752 | 8.18723 | 66034.480 | 99.03 |
| ^3A1 | 2 | 0.3366254 | 9.16004 | 73880.733 | 99.14 |
| ^3A1 | 3 | 0.4206109 | 11.44540 | 92313.419 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2385377 | 6.49094 | 52352.975 | 94.79 |
| ^1B1 | 2 | 0.3911521 | 10.64379 | 85847.959 | 93.25 |
| ^1B1 | 3 | 0.5494677 | 14.95178 | 120594.220 | 84.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1343339 | 3.65541 | 29482.887 | 99.49 |
| ^3B1 | 2 | 0.3810072 | 10.36773 | 83621.414 | 98.82 |
| ^3B1 | 3 | 0.5325120 | 14.49039 | 116872.866 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2385377 | 6.49094 | 52352.975 | 94.79 |
| ^1B2 | 2 | 0.3911521 | 10.64379 | 85847.959 | 93.25 |
| ^1B2 | 3 | 0.5494677 | 14.95178 | 120594.220 | 84.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1343339 | 3.65541 | 29482.887 | 99.49 |
| ^3B2 | 2 | 0.3810072 | 10.36773 | 83621.414 | 98.82 |
| ^3B2 | 3 | 0.5325120 | 14.49039 | 116872.866 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4179858 | 11.37397 | 91737.275 | 41.36 |
| ^1A2 | 2 | 0.4493946 | 12.22865 | 98630.703 | 93.70 |
| ^1A2 | 3 | 0.4627121 | 12.59104 | 101553.565 | 75.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4166997 | 11.33898 | 91455.018 | 65.01 |
| ^3A2 | 2 | 0.4354859 | 11.85017 | 95578.098 | 98.03 |
| ^3A2 | 3 | 0.4656478 | 12.67092 | 102197.868 | 85.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1936966937
2 ^1A1 -124.1669255510
3 ^1A1 -124.0397608925
1 ^3A1 -124.2275558179
2 ^3A1 -124.1918056595
3 ^3A1 -124.1078201607
1 ^1B1 -124.2898933392
2 ^1B1 -124.1372789654
3 ^1B1 -123.9789633466
1 ^3B1 -124.3940971293
2 ^3B1 -124.1474238500
3 ^3B1 -123.9959190867
1 ^1B2 -124.2898933392
2 ^1B2 -124.1372789654
3 ^1B2 -123.9789633466
1 ^3B2 -124.3940971293
2 ^3B2 -124.1474238500
3 ^3B2 -123.9959190867
1 ^1A2 -124.1104452652
2 ^1A2 -124.0790364979
3 ^1A2 -124.0657189558
1 ^3A2 -124.1117313248
2 ^3A2 -124.0929451860
3 ^3A2 -124.0627832977
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5284310492
Total CC3 energy: -124.5422455570
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3278583 | 8.92148 | 71956.580 | 94.15 |
| ^1A1 | 2 | 0.3577965 | 9.73614 | 78527.244 | 92.10 |
| ^1A1 | 3 | 0.4607597 | 12.53791 | 101125.067 | 18.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2953213 | 8.03610 | 64815.527 | 98.76 |
| ^3A1 | 2 | 0.3339997 | 9.08860 | 73304.468 | 98.97 |
| ^3A1 | 3 | 0.4175860 | 11.36309 | 91649.541 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2366371 | 6.43922 | 51935.829 | 94.08 |
| ^1B1 | 2 | 0.3870088 | 10.53105 | 84938.622 | 91.93 |
| ^1B1 | 3 | 0.5373249 | 14.62135 | 117929.179 | 62.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1349697 | 3.67271 | 29622.415 | 99.39 |
| ^3B1 | 2 | 0.3768298 | 10.25406 | 82704.571 | 98.55 |
| ^3B1 | 3 | 0.5222414 | 14.21091 | 114618.745 | 92.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2366371 | 6.43922 | 51935.829 | 94.08 |
| ^1B2 | 2 | 0.3870088 | 10.53105 | 84938.622 | 91.93 |
| ^1B2 | 3 | 0.5373249 | 14.62135 | 117929.179 | 62.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1349697 | 3.67271 | 29622.415 | 99.39 |
| ^3B2 | 2 | 0.3768298 | 10.25406 | 82704.571 | 98.55 |
| ^3B2 | 3 | 0.5222414 | 14.21091 | 114618.745 | 92.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3951544 | 10.75270 | 86726.369 | 25.36 |
| ^1A2 | 2 | 0.4428607 | 12.05085 | 97196.685 | 90.15 |
| ^1A2 | 3 | 0.4514218 | 12.28381 | 99075.624 | 80.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3874720 | 10.54365 | 85040.263 | 33.73 |
| ^3A2 | 2 | 0.4307743 | 11.72197 | 94544.030 | 96.89 |
| ^3A2 | 3 | 0.4503702 | 12.25520 | 98844.837 | 92.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2143872499
2 ^1A1 -124.1844491057
3 ^1A1 -124.0814858437
1 ^3A1 -124.2469242844
2 ^3A1 -124.2082458237
3 ^3A1 -124.1246595201
1 ^1B1 -124.3056085049
2 ^1B1 -124.1552367172
3 ^1B1 -124.0049206779
1 ^3B1 -124.4072759038
2 ^3B1 -124.1654158017
3 ^3B1 -124.0200041225
1 ^1B2 -124.3056085049
2 ^1B2 -124.1552367172
3 ^1B2 -124.0049206779
1 ^3B2 -124.4072759038
2 ^3B2 -124.1654158017
3 ^3B2 -124.0200041225
1 ^1A2 -124.1470911427
2 ^1A2 -124.0993848689
3 ^1A2 -124.0908237932
1 ^3A2 -124.1547736058
2 ^3A2 -124.1114712541
3 ^3A2 -124.0918753360
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55526.601 13991.636
Date and time (Linux) : Wed Jan 22 16:45:36 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 25 minutes 34 seconds
Total wall time used in DALTON: 3 hours 53 minutes 14 seconds
Date and time (Linux) : Wed Jan 22 16:45:36 2020
Host name : nazare034.cluster
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