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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 11:24:21 2020
Host name : nazare089.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 1.400
*******************************************************************
*********** 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 0.51363560 Isotope 1
5 : 0.00000000 0.00000000 -0.88636440 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 -0.8863644034
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.825626 0.000000 1.000000 0.000000
IC 3.825626 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 132103.61 MHz ( 4.406502 cm-1)
@ Nuclear repulsion energy : 32.142857142857 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 0.19089835 0.48521518 1.61850363
Time used in DERHAM is 0.14 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 4.68 seconds
Total CPU time used in HERMIT: 5.02 seconds
Total wall time used in HERMIT: 1.27 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
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
-0.107055
Huckel EWMO eigenvalues for symmetry : 2
-0.838697 -0.201203
Huckel EWMO eigenvalues for symmetry : 3
-0.838697 -0.201203
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:24:23 2020
Host name : nazare089.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 1.22 seconds
WALL time used in FORMSUP is 0.64 seconds
@ 1 -122.343458829 5.09D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.970892
@ MULPOP B -0.65; F 0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.028969942 1.48D+00 -6.86D-01 5 1 1 0
Virial theorem: -V/T = 1.938950
@ MULPOP B -0.21; F 0.21;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.085441072 3.16D-01 -5.65D-02 5 1 1 0
Virial theorem: -V/T = 1.957902
@ MULPOP B -0.19; F 0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.090962831 8.52D-02 -5.52D-03 5 1 1 0
Virial theorem: -V/T = 1.954893
@ MULPOP B -0.10; F 0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.091574036 1.88D-02 -6.11D-04 5 1 1 0
Virial theorem: -V/T = 1.955463
@ MULPOP B -0.08; F 0.08;
-----------------------------------------------------------------------------
@ 6 -123.091639462 4.14D-03 -6.54D-05 5 1 1 0
Virial theorem: -V/T = 1.955416
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 7 -123.091642644 6.70D-04 -3.18D-06 5 1 1 0
Virial theorem: -V/T = 1.955436
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 8 -123.091642719 9.06D-05 -7.51D-08 5 1 1 0
Virial theorem: -V/T = 1.955432
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 9 -123.091642720 1.07D-05 -1.09D-09 5 1 1 0
Virial theorem: -V/T = 1.955432
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 10 -123.091642720 1.20D-06 -1.18D-11 5 1 1 0
Virial theorem: -V/T = 1.955432
@ MULPOP B -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 11 -123.091642720 3.25D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.091642720173 3.25D-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 -26.47057516 -7.68169509 -1.94643874 -0.99861440 -0.35161159
0.09936747 0.17012567 0.35217883 0.37824875 0.45903055
0.57393617 0.64789251 0.94748228 1.03996354 1.19861219
1.21959614 1.32703807 1.39871123 1.65114010 2.03867737
2.12019355 2.41332724 2.43823843 2.84087153 2.87148176
2 B1 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631
0.85076394 1.23097091 1.25344686 1.45003665 1.66284346
2.14841473 2.64525359 3.34956406 3.42033839 3.88795149
3.94366889 4.02093696 4.66511201 5.17088986 5.30918808
6.03151314
3 B2 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631
0.85076394 1.23097091 1.25344686 1.45003665 1.66284346
2.14841473 2.64525359 3.34956406 3.42033839 3.88795149
3.94366889 4.02093696 4.66511201 5.17088986 5.30918808
6.03151314
4 A2 0.37824875 1.03996354 1.19861219 2.12019355 2.41332724
3.42356721 3.69758823 4.09471490 5.03799784 5.60759231
7.07895496 11.79709961 12.61325824 15.10297788 16.21853642
31.54559661
E(LUMO) : 0.09936747 au (symmetry 1)
- E(HOMO) : -0.35161159 au (symmetry 1)
------------------------------------------
gap : 0.45097906 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.622 0.989
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.091642720173
@ Nuclear repulsion: 32.142857142857
@ Electronic energy: -155.234499863030
@ Final gradient norm: 0.000000324893
Date and time (Linux) : Wed Jan 22 11:24:24 2020
Host name : nazare089.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 0.0004 0.9891 -0.0659 0.0314 0.0018 -0.1119 0.0909
2 B :s 0.0012 0.0107 0.6591 -0.5819 0.6596 -0.6275 0.6534
3 B :s -0.0060 -0.0467 -0.2401 -0.0323 -0.1147 -3.4031 3.4120
4 B :s 0.0003 -0.0000 -0.3884 0.3990 0.0758 3.5514 -6.5630
5 B :s -0.0004 -0.0036 -0.1928 0.1993 0.3773 6.1074 -6.1286
6 B :pz 0.0012 0.1490 0.8130 -0.9191 -0.6977 0.2052 -0.2131
7 B :pz -0.0043 -0.1122 -0.3066 0.1379 0.0758 0.4805 0.1932
8 B :pz -0.0007 -0.0700 -0.4036 0.4395 0.1679 -2.1238 -3.0474
9 B :pz -0.0003 -0.0381 -0.2057 0.2387 0.1009 1.0274 1.5123
10 B :dxx 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419
11 B :dyy 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419
12 B :dzz -0.0001 0.0084 0.0251 -0.0359 -0.0047 0.1455 -0.1396
13 B :dxx 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904
14 B :dyy 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904
15 B :dzz 0.0001 -0.0236 0.0052 -0.0182 -0.0567 -1.0531 1.2378
16 B :dxx -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396
17 B :dyy -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396
18 B :dzz 0.0000 -0.0001 0.0048 -0.0118 -0.0501 -1.1783 1.3442
19 B :fxxz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297
20 B :fyyz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297
21 B :fzzz 0.0001 0.0065 0.0158 -0.0136 -0.0059 0.0132 0.0328
22 B :fxxz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412
23 B :fyyz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412
24 B :fzzz 0.0001 -0.0020 0.0072 -0.0084 -0.0105 0.2161 0.2576
25 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551
26 B :g500 0.0000 0.0001 0.0001 0.0012 0.0034 0.0969 -0.1102
27 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003
28 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551
29 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003
30 B :g500 -0.0001 0.0015 0.0013 -0.0030 0.0014 0.0444 -0.0432
31 F :s 1.0020 -0.0038 -0.0088 -0.0037 -0.0009 0.0075 0.0041
32 F :s 0.0120 0.0525 0.9685 0.1599 -0.1661 -0.0652 -0.0738
33 F :s 0.0010 0.0058 0.0009 0.0020 -0.0168 -0.1026 -0.1489
34 F :s 0.0016 -0.0145 -0.0202 0.2335 -0.0025 -0.1693 -0.0071
35 F :s -0.0061 0.0048 -0.1426 0.1781 0.1827 0.6306 2.3065
36 F :pz -0.0080 -0.0497 -0.2603 1.0477 0.0409 -0.1242 -0.0212
37 F :pz 0.0036 0.0141 0.0319 0.0024 -0.0069 0.0278 0.0473
38 F :pz -0.0015 -0.0214 -0.0968 -0.1922 0.0039 -0.0708 -0.3456
39 F :pz 0.0021 0.0074 0.0465 -0.1042 -0.0761 -0.1550 -0.6382
45 F :dzz -0.0004 0.0107 0.0129 -0.0177 -0.0109 -0.0087 -0.0176
46 F :dxx 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291
47 F :dyy 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291
48 F :dzz 0.0010 0.0091 0.0415 0.0108 -0.0210 -0.0640 -0.0325
52 F :fxxz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188
53 F :fyyz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188
54 F :fzzz 0.0002 0.0025 0.0056 0.0105 -0.0007 0.0048 0.0041
Orbital 8 9 10 11 12 13 14
1 B :s -0.0669 0.0000 0.2239 -0.1845 -0.2000 -0.2782 0.0000
2 B :s -0.0647 0.0000 0.7860 -0.4288 -0.9691 -1.7123 0.0000
3 B :s 0.0738 -0.0000 8.0436 -7.8537 -8.4627 -5.8322 0.0000
4 B :s 18.6078 -0.0000 -1.5905 23.7089 -12.4943 36.3261 -0.0000
5 B :s 2.9305 0.0000 -7.4686 7.2913 0.1403 4.8532 0.0000
6 B :pz -0.0196 0.0000 0.1765 -0.6116 -0.2602 0.1063 0.0000
7 B :pz 5.1702 -0.0000 0.4611 0.2892 -7.4089 8.0656 -0.0000
8 B :pz -2.1577 0.0000 7.6923 8.7085 8.9366 -7.7327 0.0000
9 B :pz 0.3037 -0.0000 -1.1509 -1.1384 0.4271 0.6565 -0.0000
10 B :dxx 0.0883 -0.1353 -0.3135 0.3419 0.1665 0.3989 -0.3019
11 B :dyy 0.0883 0.1353 -0.3135 0.3419 0.1665 0.3989 0.3019
12 B :dzz 0.1920 0.0000 -0.2432 0.3036 0.3858 0.3111 0.0000
13 B :dxx -1.2838 0.7580 2.1860 -3.3406 -0.4938 -3.4384 2.1664
14 B :dyy -1.2838 -0.7580 2.1860 -3.3406 -0.4938 -3.4384 -2.1664
15 B :dzz 0.2012 -0.0000 2.5208 -2.7405 -3.1028 -0.8080 -0.0000
16 B :dxx -1.5849 -0.6623 1.6419 -2.5720 0.0761 -2.3317 -0.5283
17 B :dyy -1.5849 0.6623 1.6419 -2.5720 0.0761 -2.3317 0.5283
18 B :dzz -0.2183 -0.0000 2.7685 -2.2044 2.0023 -1.3672 -0.0000
19 B :fxxz -0.0422 -0.0025 -0.0490 -0.0811 0.0205 0.0055 -0.0043
20 B :fyyz -0.0422 0.0025 -0.0490 -0.0811 0.0205 0.0055 0.0043
21 B :fzzz 0.0250 -0.0000 -0.0236 -0.0823 0.0329 0.0857 -0.0000
22 B :fxxz 0.8979 -0.0265 -0.3376 -0.4862 -1.6841 2.0373 0.2422
23 B :fyyz 0.8979 0.0265 -0.3376 -0.4862 -1.6841 2.0373 -0.2422
24 B :fzzz 1.1055 -0.0000 -0.2598 -0.4966 -1.5116 2.3341 -0.0000
25 B :g500 0.0466 -0.0635 -0.0946 0.1322 0.0183 0.1449 -0.1644
26 B :g500 0.0932 -0.0000 -0.1891 0.2645 0.0367 0.2898 -0.0000
27 B :g500 0.0420 -0.0675 -0.1924 0.2258 0.1894 0.1580 -0.1438
28 B :g500 0.0466 0.0635 -0.0946 0.1322 0.0183 0.1449 0.1644
29 B :g500 0.0420 0.0675 -0.1924 0.2258 0.1894 0.1580 0.1438
30 B :g500 0.0098 0.0000 -0.0906 0.0920 0.2017 0.0351 0.0000
31 F :s -0.0278 -0.0000 -0.0482 -0.0284 -0.0063 -0.0286 -0.0000
32 F :s -0.0663 -0.0000 -0.4062 -0.2870 0.0222 -0.2158 -0.0000
33 F :s 0.4285 -0.0000 0.6154 0.5173 -0.1819 0.3429 -0.0000
34 F :s -1.1706 -0.0000 0.1107 0.2767 1.0158 -0.5430 -0.0000
35 F :s -18.9397 0.0000 -13.6250 -11.7498 18.6510 -27.1678 0.0000
36 F :pz -0.1826 0.0000 -0.2033 0.0399 0.1203 0.2017 0.0000
37 F :pz -0.0250 0.0000 -0.1203 -0.1269 0.0123 0.0788 0.0000
38 F :pz 1.7809 0.0000 1.1612 1.1167 -1.8494 1.5942 0.0000
39 F :pz 3.7602 -0.0000 1.5533 2.0751 -10.0635 4.7029 -0.0000
40 F :dxx 0.0123 -0.0012 0.0171 0.0127 -0.0019 0.0123 0.0069
41 F :dyy 0.0123 0.0012 0.0171 0.0127 -0.0019 0.0123 -0.0069
42 F :dzz 0.0064 -0.0000 0.0140 0.0028 0.0107 0.0030 -0.0000
43 F :dxx 0.0272 -0.0041 0.0416 0.0388 0.0025 0.0269 0.0068
44 F :dyy 0.0272 0.0041 0.0416 0.0388 0.0025 0.0269 -0.0068
45 F :dzz 0.0342 -0.0000 0.0515 0.0357 -0.0655 0.0095 -0.0000
46 F :dxx 0.4443 0.0017 0.6188 0.5344 -0.1942 0.5262 -0.0294
47 F :dyy 0.4443 -0.0017 0.6188 0.5344 -0.1942 0.5262 0.0294
48 F :dzz 0.2076 -0.0000 0.4782 0.2593 0.5782 0.3576 -0.0000
52 F :fxxz -0.0635 -0.0038 -0.0689 -0.0684 0.0143 -0.0493 0.0054
53 F :fyyz -0.0635 0.0038 -0.0689 -0.0684 0.0143 -0.0493 -0.0054
54 F :fzzz -0.0492 0.0000 -0.0571 -0.0251 -0.0321 -0.0472 0.0000
56 F :g500 0.0121 -0.0000 0.0135 0.0109 -0.0071 0.0119 -0.0000
57 F :g500 0.0037 -0.0003 0.0116 0.0073 0.0049 0.0010 0.0023
59 F :g500 0.0037 0.0003 0.0116 0.0073 0.0049 0.0010 -0.0023
Orbital 15
10 B :dxx -0.1928
11 B :dyy 0.1928
13 B :dxx 1.0614
14 B :dyy -1.0614
16 B :dxx -0.2407
17 B :dyy 0.2407
22 B :fxxz -0.5686
23 B :fyyz 0.5686
25 B :g500 -0.0851
27 B :g500 -0.1468
28 B :g500 0.0851
29 B :g500 0.1468
46 F :dxx 0.2357
47 F :dyy -0.2357
52 F :fxxz -0.0422
53 F :fyyz 0.0422
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000
2 B :px 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000
3 B :px 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000
4 B :px 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000
5 B :dxz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 -0.0000
6 B :dxz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 0.0000
7 B :dxz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000
8 B :fxxx -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263
9 B :fxyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788
10 B :fxzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 0.0000
11 B :fxxx -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179
12 B :fxyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536
13 B :fxzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000
14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053
15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159
16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000
17 F :px -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000
18 F :px -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000
19 F :px 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000
20 F :px 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000
21 F :dxz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 0.0000
22 F :dxz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000
23 F :dxz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000
27 F :fxxx -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017
28 F :fxyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051
29 F :fxzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000
32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 -0.0000
Orbital 8 9 10 11
1 B :px 0.1796 -0.9237 -0.5313 0.1889
2 B :px -1.8620 4.1933 -2.3458 2.4932
3 B :px -5.2799 -7.0787 -4.4705 6.8030
4 B :px 0.2166 1.1702 0.3761 -0.2971
5 B :dxz -1.2084 -0.1069 0.4218 0.2482
6 B :dxz 3.1444 3.5859 -6.8049 2.8087
7 B :dxz -1.9389 0.9294 -0.7180 0.8409
8 B :fxxx 0.0924 0.0442 0.0483 -0.1703
9 B :fxyy 0.0924 0.0442 0.0483 -0.1703
10 B :fxzz -0.1988 0.2155 -0.1539 0.1364
11 B :fxxx 0.5526 1.2410 0.5275 -0.6919
12 B :fxyy 0.5526 1.2410 0.5275 -0.6919
13 B :fxzz -0.4898 2.4313 -1.3607 -0.4689
14 B :g500 -0.3793 -0.1509 0.3645 -0.1633
15 B :g500 -0.3793 -0.1509 0.3645 -0.1633
16 B :g500 -0.4979 -0.0510 0.2278 -0.1298
17 F :px -0.3158 -0.1855 0.5184 -0.4579
18 F :px -0.2753 1.0016 -1.6977 -1.2120
19 F :px 3.0999 -5.6145 9.1394 3.2143
20 F :px 3.5403 -3.5082 3.5800 -4.2367
21 F :dxz -0.0226 0.0254 -0.0113 0.0486
22 F :dxz 0.0506 0.0069 0.0691 -0.0235
23 F :dxz -1.2636 0.9190 -0.5950 2.2630
24 F :fxxx -0.0001 0.0089 -0.0129 -0.0195
25 F :fxyy -0.0001 0.0089 -0.0129 -0.0195
26 F :fxzz -0.0008 0.0044 -0.0146 -0.0112
27 F :fxxx -0.1005 0.3978 -0.6706 -0.4911
28 F :fxyy -0.1005 0.3978 -0.6706 -0.4911
29 F :fxzz 0.0069 0.3436 -0.5989 -0.7432
30 F :g500 -0.0129 0.0091 -0.0210 0.0103
31 F :g500 -0.0129 0.0091 -0.0210 0.0103
32 F :g500 -0.0250 0.0113 -0.0204 0.0344
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000
2 B :py 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000
3 B :py 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000
4 B :py 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000
5 B :dyz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 0.0000
6 B :dyz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 -0.0000
7 B :dyz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000
8 B :fxxy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788
9 B :fyyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263
10 B :fyzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 -0.0000
11 B :fxxy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536
12 B :fyyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179
13 B :fyzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000
14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159
15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053
16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000
17 F :py -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000
18 F :py -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000
19 F :py 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000
20 F :py 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000
21 F :dyz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 -0.0000
22 F :dyz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000
23 F :dyz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000
27 F :fxxy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051
28 F :fyyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017
29 F :fyzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000
32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 0.0000
Orbital 8 9 10 11
1 B :py 0.1796 -0.9237 -0.5313 0.1889
2 B :py -1.8620 4.1933 -2.3458 2.4932
3 B :py -5.2799 -7.0787 -4.4705 6.8030
4 B :py 0.2166 1.1702 0.3761 -0.2971
5 B :dyz -1.2084 -0.1069 0.4218 0.2482
6 B :dyz 3.1444 3.5859 -6.8049 2.8087
7 B :dyz -1.9389 0.9294 -0.7180 0.8409
8 B :fxxy 0.0924 0.0442 0.0483 -0.1703
9 B :fyyy 0.0924 0.0442 0.0483 -0.1703
10 B :fyzz -0.1988 0.2155 -0.1539 0.1364
11 B :fxxy 0.5526 1.2410 0.5275 -0.6919
12 B :fyyy 0.5526 1.2410 0.5275 -0.6919
13 B :fyzz -0.4898 2.4313 -1.3607 -0.4689
14 B :g500 -0.3793 -0.1509 0.3645 -0.1633
15 B :g500 -0.3793 -0.1509 0.3645 -0.1633
16 B :g500 -0.4979 -0.0510 0.2278 -0.1298
17 F :py -0.3158 -0.1855 0.5184 -0.4579
18 F :py -0.2753 1.0016 -1.6977 -1.2120
19 F :py 3.0999 -5.6145 9.1394 3.2143
20 F :py 3.5403 -3.5082 3.5800 -4.2367
21 F :dyz -0.0226 0.0254 -0.0113 0.0486
22 F :dyz 0.0506 0.0069 0.0691 -0.0235
23 F :dyz -1.2636 0.9190 -0.5950 2.2630
24 F :fxxy -0.0001 0.0089 -0.0129 -0.0195
25 F :fyyy -0.0001 0.0089 -0.0129 -0.0195
26 F :fyzz -0.0008 0.0044 -0.0146 -0.0112
27 F :fxxy -0.1005 0.3978 -0.6706 -0.4911
28 F :fyyy -0.1005 0.3978 -0.6706 -0.4911
29 F :fyzz 0.0069 0.3436 -0.5989 -0.7432
30 F :g500 -0.0129 0.0091 -0.0210 0.0103
31 F :g500 -0.0129 0.0091 -0.0210 0.0103
32 F :g500 -0.0250 0.0113 -0.0204 0.0344
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2705 -0.6038 -0.3856 0.2928 1.6105 -0.0000 -0.3312
2 B :dxy -1.5161 4.3328 2.1228 -3.3191 -6.2838 0.0000 0.0704
3 B :dxy 1.3247 -1.0565 -0.4815 0.3224 0.8061 -0.0000 -0.0499
4 B :fxyz 0.0050 -0.0087 -0.0009 -0.3182 0.2309 -0.0000 0.1312
5 B :fxyz 0.0530 0.4845 -1.1372 -1.1051 0.3250 -0.0000 -0.8042
6 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 -0.2889 0.0379
7 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 0.2889 0.0379
8 B :g500 0.1350 -0.2876 -0.2937 -0.0311 0.8077 -0.0000 -0.9546
9 F :dxy 0.0025 0.0139 -0.0071 0.0119 0.0064 -0.0000 0.0312
10 F :dxy 0.0081 0.0135 0.0070 0.1116 0.0124 -0.0000 -0.0724
11 F :dxy -0.0035 -0.0588 0.4714 2.3950 -0.8917 0.0000 1.3966
12 F :fxyz -0.0020 -0.0030 0.0108 0.0196 -0.0183 -0.0000 0.0256
13 F :fxyz 0.0075 0.0108 -0.0844 -0.2500 0.1087 -0.0000 -0.3808
14 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 0.0018 0.0294
15 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 -0.0018 0.0294
16 F :g500 0.0005 0.0046 -0.0048 0.0022 -0.0008 -0.0000 0.0328
Orbital 8 9 10
1 B :dxy 0.1852 0.1111 0.4341
2 B :dxy 1.8463 5.3488 1.0679
3 B :dxy -0.0958 -0.5097 -0.0398
4 B :fxyz 1.5504 -0.4407 0.3415
5 B :fxyz 0.4796 -0.0928 0.5171
6 B :g500 -0.1920 -0.6930 -0.0372
7 B :g500 -0.1920 -0.6930 -0.0372
8 B :g500 0.7321 -0.8411 0.0003
9 F :dxy 0.0157 0.0160 0.1935
10 F :dxy 0.1863 -0.0385 -0.0041
11 F :dxy -2.3986 0.5659 -1.7635
12 F :fxyz -0.0227 0.0153 -0.0740
13 F :fxyz 0.3805 -0.3537 1.0637
14 F :g500 0.0013 0.0093 0.1210
15 F :g500 0.0013 0.0093 0.1210
16 F :g500 -0.0579 0.0195 0.1101
Total CPU time used in SIRIUS : 2.73 seconds
Total wall time used in SIRIUS : 1.01 seconds
Date and time (Linux) : Wed Jan 22 11:24:24 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -26.4706
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6817
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 : -123.4236646569506348
Iter. 1: Coupled cluster CC2 energy : -123.4236349175850762
Iter. 2: Coupled cluster CC2 energy : -123.4251886323689291
Iter. 3: Coupled cluster CC2 energy : -123.4253445350724832
Iter. 4: Coupled cluster CC2 energy : -123.4252942124128225
Iter. 5: Coupled cluster CC2 energy : -123.4252917390844289
Iter. 6: Coupled cluster CC2 energy : -123.4252939689499016
Iter. 7: Coupled cluster CC2 energy : -123.4252938356023463
Iter. 8: Coupled cluster CC2 energy : -123.4252937945405364
Iter. 9: Coupled cluster CC2 energy : -123.4252938107636055
Iter. 10: Coupled cluster CC2 energy : -123.4252938146079828
CC2 energy converged to within 0.10D-07 is -123.425293814608
Final 2-norm of the CC vector function: 1.94471049D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0916427202
Total MP2 energy: -123.4236646570
Total CC2 energy: -123.4252938146
+--------------------------------------------+
! 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 0.2715109103 7.3881876972
2 0.3370327228 9.1711269105
3 0.4817658013 13.1095143181
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.153782904313132
@@ 1 2 -123.088261091841702
@@ 1 3 -122.943528013320545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3989 %
Double Excitation Contribution : 2.6011 %
||T1||/||T2|| : 6.1193
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 | | 0.970954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.079230 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.052102 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.048760 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6784 %
Double Excitation Contribution : 2.3216 %
||T1||/||T2|| : 6.4865
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 | | 0.972643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060461 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.083543 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.037681 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.030473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3817 %
Double Excitation Contribution : 2.6183 %
||T1||/||T2|| : 6.0985
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 | | 0.976911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.042581 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.070710 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034422 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.037416 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.045641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
--------------------------
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 0.2491697143 6.7802528290
2 0.3019613552 8.2167864535
3 0.4444590425 12.0943457713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.176124100317708
@@ 1 2 -123.123332459385267
@@ 1 3 -122.980834772099456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4877 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4269 %
||T1||/||T2|| : 13.9351
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 | | 0.955510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027418 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024398 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018680 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.014761 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5856 %
Double Excitation Contribution (+/-): 0.0496 % / 0.3648 %
||T1||/||T2|| : 15.5013
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 | | 0.965067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031038 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017052 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015368 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022911 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.013085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0778 % / 0.4634 %
||T1||/||T2|| : 13.5574
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 | | 0.957698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036958 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.021927 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
*******************************************************************************
--------------------------
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 0.2707687932 7.3679936632
2 0.4287718201 11.6674747362
3 0.5414434470 14.7334256646
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.154525021430644
@@ 2 2 -122.996521994468097
@@ 2 3 -122.883850367594533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6645 %
Double Excitation Contribution : 3.3355 %
||T1||/||T2|| : 5.3834
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 | | 0.972204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085908 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077788 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.061925 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042396 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6848 %
Double Excitation Contribution : 2.3152 %
||T1||/||T2|| : 6.4956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.967529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4189 %
Double Excitation Contribution : 3.5811 %
||T1||/||T2|| : 5.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.969562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071607 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068601 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.053316 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.053023 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051550 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.038692 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037848
*******************************************************************************
--------------------------
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 0.2163267156 5.8865493722
2 0.3608434020 9.8190484503
3 0.5367614373 14.6060216984
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.208967099039725
@@ 2 2 -123.064450412648966
@@ 2 3 -122.888532377347687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6483 %
Double Excitation Contribution (+/-): 0.0518 % / 0.2998 %
||T1||/||T2|| : 16.8326
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 | | 0.858674 |
| 2 1 | 2 3 | 64 | | -0.482309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019655 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021047 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.013226 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014906 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.012075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4742 %
Double Excitation Contribution (+/-): 0.0717 % / 0.4540 %
||T1||/||T2|| : 13.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.488385 |
| 2 1 | 2 3 | 64 | | 0.838026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015458 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019209 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025389 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019772 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0760 % / 0.5006 %
||T1||/||T2|| : 13.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.975074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.026435 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.029741 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.019023 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.015614 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016742 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015187
*******************************************************************************
--------------------------
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 0.2707687932 7.3679936632
2 0.4287718201 11.6674747362
3 0.5414434470 14.7334256647
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.154525021430615
@@ 3 2 -122.996521994468083
@@ 3 3 -122.883850367593880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6645 %
Double Excitation Contribution : 3.3355 %
||T1||/||T2|| : 5.3834
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 | | 0.972204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085908 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077788 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.061925 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042396 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6848 %
Double Excitation Contribution : 2.3152 %
||T1||/||T2|| : 6.4956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.967529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4189 %
Double Excitation Contribution : 3.5811 %
||T1||/||T2|| : 5.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.969562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071607 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068601 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.053316 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.053023 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051550 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.038692 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037848
*******************************************************************************
--------------------------
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 0.2163267156 5.8865493722
2 0.3608434020 9.8190484503
3 0.5367614373 14.6060216984
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.208967099039725
@@ 3 2 -123.064450412648895
@@ 3 3 -122.888532377347133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6483 %
Double Excitation Contribution (+/-): 0.0518 % / 0.2998 %
||T1||/||T2|| : 16.8326
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 | | 0.858674 |
| 3 1 | 2 3 | 64 | | -0.482309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019655 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021047 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.013226 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014906 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.012075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4742 %
Double Excitation Contribution (+/-): 0.0717 % / 0.4540 %
||T1||/||T2|| : 13.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.488385 |
| 3 1 | 2 3 | 64 | | 0.838026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015458 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019209 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025389 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019772 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0760 % / 0.5006 %
||T1||/||T2|| : 13.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.975074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.026435 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.029741 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.019023 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.015614 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016742 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015187
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4736220016 12.8879102552
2 0.8360242799 22.7493778891
3 0.8377377024 22.7960024879
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.951671813029648
@@ 4 2 -122.589269534713083
@@ 4 3 -122.587556112182071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2324 %
Double Excitation Contribution : 3.7676 %
||T1||/||T2|| : 5.0539
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 | | 0.978046 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075779 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.045403 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.045402 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.045538 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.069255 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.053102 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.063749 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.043791 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.039466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0481 %
Double Excitation Contribution : 5.9519 %
||T1||/||T2|| : 3.9751
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 | | -0.624043 |
| 2 3 | 2 1 | 81 | | 0.228866 |
| 3 2 | 1 1 | 49 | | -0.624024 |
| 3 2 | 2 1 | 50 | | 0.228861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.118149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7727 %
Double Excitation Contribution : 4.2273 %
||T1||/||T2|| : 4.7598
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 | | 0.624806 |
| 2 3 | 2 1 | 81 | | -0.240022 |
| 3 2 | 1 1 | 49 | | -0.624859 |
| 3 2 | 2 1 | 50 | | 0.240034 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.030913 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.030905 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.009536 |
| 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | 0.009566 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016181 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014981 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.009536 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.009566 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016181 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014981 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016181 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014980 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009535 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.009565 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.016181 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014981 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.009535 |
| 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | 0.009565 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.010496 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.009655 |
| 4 1 1 1 | 10 45 2 2 | 26 100 | 37812 | 0.009221 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.034161 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.009715 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.033950 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.016283 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.009921 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.008830 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.010496 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.009654 |
| 4 1 1 1 | 7 54 2 3 | 23 164 | 44849 | -0.009220 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.034157 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.009714 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.033950 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.016281 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.009715 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.019376 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015015 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.020924 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.011243 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.017561 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.014197 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | -0.014266 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.028236 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.023010 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.035082 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026406 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.015113 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.014828 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.011186 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.009514 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.009840 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.019374 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015012 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.020921 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.011242 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.017560 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.014196 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | 0.014265 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.028232 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.021291 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031802 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023025 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.014368 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.012427 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.009714 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.028235 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.021294 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031806 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023026 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.014368 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.012428 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.008929 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.011186 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.008709 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.008963 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.028232 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.023007 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.035077 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026405 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.015113 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.014826 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.009920 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.008830 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.008929 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.011185 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.008708 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.008962 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.011185 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.009513 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.009840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.008224
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4602465999 12.5239470624
2 0.8249875539 22.4490532983
3 0.8359312032 22.7468451422
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.965047214665489
@@ 4 2 -122.600306260684249
@@ 4 3 -122.589362611451733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5436 %
Double Excitation Contribution (+/-): 0.0598 % / 0.3966 %
||T1||/||T2|| : 14.7677
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 | | 0.991384 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.025246 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.023881 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018987 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.016810 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.016093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6133 %
Double Excitation Contribution (+/-): 0.4065 % / 0.9802 %
||T1||/||T2|| : 8.4329
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 | | -0.611494 |
| 2 3 | 2 1 | 81 | | 0.272908 |
| 3 2 | 1 1 | 49 | | -0.611546 |
| 3 2 | 2 1 | 50 | | 0.272919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.015206 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.015177 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005424 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006695 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.008269 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004813 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007776 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.008270 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004814 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007777 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005423 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006694 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005061 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.013183 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.016057 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005143 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.004736 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.013449 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.016179 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.006256 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.007852 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.006112 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.005049 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007310 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (+) 38133 | 0.004767 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005061 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.013181 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.016055 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005142 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.004735 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.013448 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.016178 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.006256 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.007851 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008469 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.009272 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006500 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007209 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.009324 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.010033 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.005385 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.007716 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008461 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.006684 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.006833 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.006174 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.006885 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013223 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.010942 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016755 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012958 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.007365 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.007249 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005406 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.005361 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.005446 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.008468 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.009272 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006499 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007208 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.009324 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.010032 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.005384 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.007716 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.008460 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.006683 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.006833 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.006173 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006885 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011604 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.009599 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014874 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010971 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006892 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005983 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011604 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005345 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.009599 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012438 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014875 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010461 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010972 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.007128 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006892 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005710 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005984 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005459 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.004859 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013223 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.010941 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016753 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012957 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.007365 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.007249 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.006110 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.005048 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007309 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (+) 45170 | -0.004767 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005709 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005344 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005460 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.004858 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012437 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005407 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.005361 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.005445 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010460 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.007127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.004710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0353 %
Double Excitation Contribution (+/-): 0.4469 % / 1.5178 %
||T1||/||T2|| : 7.0639
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 | | -0.631653 |
| 2 3 | 2 1 | 81 | | 0.243828 |
| 3 2 | 1 1 | 49 | | 0.631668 |
| 3 2 | 2 1 | 50 | | -0.243832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.061224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028034
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 : -123.4252938146079828
Iter. 1: Coupled cluster CCSD energy : -123.4285871574601998
Iter. 2: Coupled cluster CCSD energy : -123.4336300125876278
Iter. 3: Coupled cluster CCSD energy : -123.4332858538978570
Iter. 4: Coupled cluster CCSD energy : -123.4331655486615773
Iter. 5: Coupled cluster CCSD energy : -123.4331773200256208
Iter. 6: Coupled cluster CCSD energy : -123.4331753494853103
Iter. 7: Coupled cluster CCSD energy : -123.4331752140113707
Iter. 8: Coupled cluster CCSD energy : -123.4331754051214176
Iter. 9: Coupled cluster CCSD energy : -123.4331754201394062
Iter. 10: Coupled cluster CCSD energy : -123.4331754224111677
CCSD energy converged to within 0.10D-07 is -123.433175422411
Final 2-norm of the CC vector function: 6.32675674D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.4252938146
Total CCSD energy: -123.4331754224
+--------------------------------------------+
! 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 0.2705831457 7.3629419389
2 0.3340825713 9.0908492056
3 0.4792956376 13.0422977452
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.162592276690702
@@ 1 2 -123.099092851108963
@@ 1 3 -122.953879784801103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8915 %
Double Excitation Contribution : 4.1085 %
||T1||/||T2|| : 4.8311
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 | | 0.963859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087953 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070750 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073922 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066518 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043579 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7090 %
Double Excitation Contribution : 4.2910 %
||T1||/||T2|| : 4.7228
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 | | 0.963953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.084008 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.106066 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057788 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.072171 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3494 %
Double Excitation Contribution : 4.6506 %
||T1||/||T2|| : 4.5280
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 | | 0.966106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.052242 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.100978 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.047980 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.049924 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.064952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043131
--------------------------
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 0.2499775101 6.8022340720
2 0.3025518429 8.2328544405
3 0.4442045576 12.0874208851
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.183197912280264
@@ 1 2 -123.130623579513127
@@ 1 3 -122.988970864793913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2179 %
Double Excitation Contribution (+/-): 0.0877 % / 0.6944 %
||T1||/||T2|| : 11.2632
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 | | 0.957060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.035338 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029554 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023457 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020700 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2855 %
Double Excitation Contribution (+/-): 0.0469 % / 0.6676 %
||T1||/||T2|| : 11.7881
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 | | 0.966794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041222 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026217 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022713 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029698 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0994 %
Double Excitation Contribution (+/-): 0.0774 % / 0.8232 %
||T1||/||T2|| : 10.4896
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 | | 0.957157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.048490 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.032061 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021554 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021053 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018980
*******************************************************************************
--------------------------
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 0.2683365114 7.3018079099
2 0.4279796609 11.6459189872
3 0.5357454163 14.5783743608
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.164838910988152
@@ 2 2 -123.005195761496296
@@ 2 3 -122.897430006141619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6020 %
Double Excitation Contribution : 5.3980 %
||T1||/||T2|| : 4.1863
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 | | 0.960820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.101887 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.100352 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079392 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061528 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.060368 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2459 %
Double Excitation Contribution : 3.7541 %
||T1||/||T2|| : 5.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.959771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056738 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.039946 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.044732 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041110 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.044732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196210
Printed all double excitations greater than 0.038751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1288 %
Double Excitation Contribution : 7.8712 %
||T1||/||T2|| : 3.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.945124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.118029 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063187 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.086708 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074151 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060945 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.119144 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.058373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056111
*******************************************************************************
--------------------------
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 0.2171782039 5.9097195491
2 0.3601411240 9.7999384937
3 0.5341938056 14.5361528874
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.215997218484162
@@ 2 2 -123.073034298458069
@@ 2 3 -122.898981616788731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.0522 % / 0.5642 %
||T1||/||T2|| : 12.6972
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 | | 0.860824 |
| 2 1 | 2 3 | 64 | | -0.475998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028092 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.029955 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020502 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021693 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.017848 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.0724 % / 0.8533 %
||T1||/||T2|| : 10.3454
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 | | 0.478213 |
| 2 1 | 2 3 | 64 | | 0.841529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024639 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019376 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019757 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039733 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029290 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026447 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8584 %
Double Excitation Contribution (+/-): 0.0747 % / 1.0669 %
||T1||/||T2|| : 9.3057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.973059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035975 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044211 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027872 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024847 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025466 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025479 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.021911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
*******************************************************************************
--------------------------
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 0.2683365114 7.3018079099
2 0.4279796609 11.6459189872
3 0.5357454163 14.5783743608
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.164838910988124
@@ 3 2 -123.005195761496310
@@ 3 3 -122.897430006141605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6020 %
Double Excitation Contribution : 5.3980 %
||T1||/||T2|| : 4.1863
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 | | 0.960820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.101887 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.100352 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079392 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061528 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.060368 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2459 %
Double Excitation Contribution : 3.7541 %
||T1||/||T2|| : 5.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.959771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056738 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.039946 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.044732 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041110 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.044732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196210
Printed all double excitations greater than 0.038751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1288 %
Double Excitation Contribution : 7.8712 %
||T1||/||T2|| : 3.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.945124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.118029 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063187 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.086708 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074151 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060945 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.119144 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.058373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056111
*******************************************************************************
--------------------------
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 0.2171782039 5.9097195491
2 0.3601411240 9.7999384937
3 0.5341938056 14.5361528874
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.215997218484148
@@ 3 2 -123.073034298458069
@@ 3 3 -122.898981616788731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.0522 % / 0.5642 %
||T1||/||T2|| : 12.6972
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 | | 0.860824 |
| 3 1 | 2 3 | 64 | | -0.475998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028092 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.029955 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020502 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021693 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.017848 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.0724 % / 0.8533 %
||T1||/||T2|| : 10.3454
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 | | 0.478213 |
| 3 1 | 2 3 | 64 | | 0.841529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024639 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019376 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019757 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039733 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029290 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026447 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8584 %
Double Excitation Contribution (+/-): 0.0747 % / 1.0669 %
||T1||/||T2|| : 9.3057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.973059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035975 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044211 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027872 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024847 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025466 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025479 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.021911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
*******************************************************************************
--------------------------
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 0.4631986483 12.6042763834
2 0.6471206016 17.6090473190
3 0.7330217050 19.9465352497
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.969976774147213
@@ 4 2 -122.786054820859874
@@ 4 3 -122.700153717386925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1146 %
Double Excitation Contribution : 10.8854 %
||T1||/||T2|| : 2.8612
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 | | 0.940221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.139070 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.130752 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.130752 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.116502 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.086069 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.072917 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.074936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.188801
Printed all double excitations greater than 0.065986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4441 %
Double Excitation Contribution : 91.5559 %
||T1||/||T2|| : 0.3037
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 | | 0.092731 |
| 3 2 | 1 1 | 49 | | 0.092731 |
| 4 1 | 1 3 | 33 | | 0.239304 |
| 4 1 | 3 3 | 35 | | -0.074378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.599689 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.460581 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.460581 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.203320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.058117
Printed all double excitations greater than 0.191370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2946 %
Double Excitation Contribution : 96.7054 %
||T1||/||T2|| : 0.1846
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 | | -0.126548 |
| 3 2 | 1 1 | 49 | | 0.126548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.642699 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.642699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.036302
Printed all double excitations greater than 0.196678
*******************************************************************************
--------------------------
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 0.4579930561 12.4626250152
2 0.6176992670 16.8084520818
3 0.7385824683 20.0978513146
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.975182366305091
@@ 4 2 -122.815476155364010
@@ 4 3 -122.694592954151034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0377 %
Double Excitation Contribution (+/-): 0.0631 % / 0.8991 %
||T1||/||T2|| : 10.1450
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 | | 0.989031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039009 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037766 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030880 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.026677 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.020929 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6228 %
Double Excitation Contribution (+/-): 0.2559 % / 93.1212 %
||T1||/||T2|| : 0.2663
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 | | 0.157542 |
| 2 3 | 2 1 | 81 | | -0.083289 |
| 3 2 | 1 1 | 49 | | -0.157542 |
| 3 2 | 2 1 | 50 | | 0.083289 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.587027 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.472761 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.472761 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.267564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.051470
Printed all double excitations greater than 0.193264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6815 %
Double Excitation Contribution (+/-): 0.2448 % / 82.0738 %
||T1||/||T2|| : 0.4635
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 | | 0.274642 |
| 3 2 | 1 1 | 49 | | 0.274642 |
| 4 1 | 1 3 | 33 | | 0.096672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.589317 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.589317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.084099
Printed all double excitations greater than 0.181459
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 : -123.4331754224111677
Iter. 1: Coupled cluster CC3 energy : -123.4418310804828707
Iter. 2: Coupled cluster CC3 energy : -123.4419030361973739
Iter. 3: Coupled cluster CC3 energy : -123.4421192156225260
Iter. 4: Coupled cluster CC3 energy : -123.4421474094406364
Iter. 5: Coupled cluster CC3 energy : -123.4421396863694014
Iter. 6: Coupled cluster CC3 energy : -123.4421403123780721
Iter. 7: Coupled cluster CC3 energy : -123.4421404193167007
Iter. 8: Coupled cluster CC3 energy : -123.4421403437110172
Iter. 9: Coupled cluster CC3 energy : -123.4421403516773665
CC3 energy converged to within 0.10D-07 is -123.442140351677
Final 2-norm of the CC vector function: 4.05921352D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.4331754224
Total CC3 energy: -123.4421403517
+--------------------------------------------+
! 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= 0.479296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691233602 7.3232191554
2 0.3330009691 9.0614173129
3 0.4777444270 13.0000871560
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.173016991435887
@@ 1 2 -123.109139382562020
@@ 1 3 -122.964395924722496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2099 %
Double Excitation Contribution : 4.7901 %
||T1||/||T2|| : 4.4583
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 | | 0.960022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.098244 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073879 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.078097 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073838 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3004 %
Double Excitation Contribution : 4.6996 %
||T1||/||T2|| : 4.5031
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 | | 0.962309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089151 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110172 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059839 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.074147 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4959 %
Double Excitation Contribution : 5.5041 %
||T1||/||T2|| : 4.1434
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 | | 0.961811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053986 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105994 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049746 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051205 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.066226 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.051618 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.051618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046922
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= 0.477744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269124 7.323237
2 0.333001 9.061429
3 0.477745 13.000111
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.964395045167223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2099 %
Double Excitation Contribution : 4.7901 %
||T1||/||T2|| : 4.4583
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 | | 0.960023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.098244 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073879 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.078097 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073838 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3004 %
Double Excitation Contribution : 4.6996 %
||T1||/||T2|| : 4.5031
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 | | 0.962309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089151 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110172 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059839 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.074147 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4959 %
Double Excitation Contribution : 5.5041 %
||T1||/||T2|| : 4.1434
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 | | 0.961811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053985 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105994 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049746 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051205 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.066226 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.051618 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.051618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046922
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= 0.333001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269245 7.326534
2 0.333071 9.063334
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.109068962088557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2460 %
Double Excitation Contribution : 4.7540 %
||T1||/||T2|| : 4.4760
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 | | 0.960237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097618 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073684 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077881 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073471 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3198 %
Double Excitation Contribution : 4.6802 %
||T1||/||T2|| : 4.5129
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 | | 0.962396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.088852 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.109940 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059746 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.074080 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043268
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269296 7.327907
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.172844720883205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2615 %
Double Excitation Contribution : 4.7385 %
||T1||/||T2|| : 4.4837
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 | | 0.960322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097359 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073596 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077779 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073307 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043604 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043536
--------------------------
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= 0.444205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491860027 6.7806960585
2 0.3027190344 8.2374039538
3 0.4435226431 12.0688650476
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.192954349004268
@@ 1 2 -123.139421317239751
@@ 1 3 -122.998617708561440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0943 %
Double Excitation Contribution (+/-): 0.1064 % / 0.7993 %
||T1||/||T2|| : 10.4602
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 | | 0.957278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038108 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031795 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024556 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021299 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1949 %
Double Excitation Contribution (+/-): 0.0567 % / 0.7483 %
||T1||/||T2|| : 11.1001
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 | | 0.968198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044365 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027161 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024462 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030260 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9481 %
Double Excitation Contribution (+/-): 0.0926 % / 0.9593 %
||T1||/||T2|| : 9.6985
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 | | 0.957455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.053439 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033509 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023483 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020513
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= 0.443523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249186 6.780698
2 0.302719 8.237401
3 0.443523 12.068865
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.998617709963000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0943 %
Double Excitation Contribution (+/-): 0.1064 % / 0.7993 %
||T1||/||T2|| : 10.4602
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 | | 0.957278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038108 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031795 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024556 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021299 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1949 %
Double Excitation Contribution (+/-): 0.0567 % / 0.7483 %
||T1||/||T2|| : 11.1001
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 | | 0.968198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044365 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027161 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024462 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030260 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9481 %
Double Excitation Contribution (+/-): 0.0926 % / 0.9593 %
||T1||/||T2|| : 9.6985
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 | | 0.957455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.053439 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033509 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023483 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020513
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= 0.302719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249272 6.783025
2 0.302746 8.238142
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.139394200364720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0993 %
Double Excitation Contribution (+/-): 0.1056 % / 0.7951 %
||T1||/||T2|| : 10.4891
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 | | 0.957290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037966 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031687 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024506 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021274 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1984 %
Double Excitation Contribution (+/-): 0.0563 % / 0.7453 %
||T1||/||T2|| : 11.1244
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 | | 0.968148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044227 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027127 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024403 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030232 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017906
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249309 6.784036
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.192831602248461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1018 %
Double Excitation Contribution (+/-): 0.1054 % / 0.7928 %
||T1||/||T2|| : 10.5040
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 | | 0.957301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037893 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031635 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024484 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021259 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018955
*******************************************************************************
--------------------------
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= 0.535745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671572126 7.2697175552
2 0.4268826007 11.6160664608
3 0.5334013534 14.5145891668
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.174983139124137
@@ 2 2 -123.015257750954632
@@ 2 3 -122.908738998229481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9008 %
Double Excitation Contribution : 6.0992 %
||T1||/||T2|| : 3.9237
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 | | 0.957081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193805
Printed all double excitations greater than 0.049393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7223 %
Double Excitation Contribution : 4.2777 %
||T1||/||T2|| : 4.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.047367 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041939 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9841 %
Double Excitation Contribution : 10.0159 %
||T1||/||T2|| : 2.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.933539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139817 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070493 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.137554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189720
Printed all double excitations greater than 0.063296
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= 0.533401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267159 7.269755
2 0.426884 11.616116
3 0.533404 14.514659
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.908736420834416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9008 %
Double Excitation Contribution : 6.0992 %
||T1||/||T2|| : 3.9237
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 | | 0.957081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193805
Printed all double excitations greater than 0.049393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7224 %
Double Excitation Contribution : 4.2776 %
||T1||/||T2|| : 4.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.047367 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041939 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9841 %
Double Excitation Contribution : 10.0159 %
||T1||/||T2|| : 2.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.933539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139816 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070492 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.137554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189720
Printed all double excitations greater than 0.063296
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= 0.426884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267232 7.271764
2 0.426975 11.618582
Converged root to diff. -0.000091 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.015165310254389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9277 %
Double Excitation Contribution : 6.0723 %
||T1||/||T2|| : 3.9330
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 | | 0.957227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112036 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104840 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083272 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065683 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061116 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193833
Printed all double excitations greater than 0.049284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7410 %
Double Excitation Contribution : 4.2590 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.957374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067252 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044055 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.047306 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041913 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041275
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267336 7.274588
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267336 7.274587
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.174804198116078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9644 %
Double Excitation Contribution : 6.0356 %
||T1||/||T2|| : 3.9457
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 | | 0.957436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111412 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104592 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083062 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065461 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061097 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.193871
Printed all double excitations greater than 0.049135
*******************************************************************************
--------------------------
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= 0.534194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172510392 5.9117014974
2 0.3597628553 9.7896452788
3 0.5333132326 14.5121912761
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.224889312488642
@@ 2 2 -123.082377496424172
@@ 2 3 -122.908827119094738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3013 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6376 %
||T1||/||T2|| : 11.9215
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 | | 0.861799 |
| 2 1 | 2 3 | 64 | | -0.473207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9334 %
Double Excitation Contribution (+/-): 0.0866 % / 0.9801 %
||T1||/||T2|| : 9.6308
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 | | 0.475656 |
| 2 1 | 2 3 | 64 | | 0.842071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044192 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030561 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028093 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.0892 % / 1.2675 %
||T1||/||T2|| : 8.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.972086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
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= 0.533313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217251 5.911704
2 0.359763 9.789646
3 0.533313 14.512194
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.908827032064494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3013 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6376 %
||T1||/||T2|| : 11.9215
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 | | 0.861800 |
| 2 1 | 2 3 | 64 | | -0.473207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9334 %
Double Excitation Contribution (+/-): 0.0866 % / 0.9801 %
||T1||/||T2|| : 9.6308
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 | | 0.475654 |
| 2 1 | 2 3 | 64 | | 0.842072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044192 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030561 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028093 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.0892 % / 1.2675 %
||T1||/||T2|| : 8.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.972087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
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= 0.359763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217327 5.913768
2 0.359854 9.792129
Converged root to diff. -0.000091 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.082286236125341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3056 %
Double Excitation Contribution (+/-): 0.0607 % / 0.6337 %
||T1||/||T2|| : 11.9584
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 | | 0.861825 |
| 2 1 | 2 3 | 64 | | -0.473248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030844 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031259 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021599 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023160 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018063 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.0859 % / 0.9729 %
||T1||/||T2|| : 9.6666
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 | | 0.475613 |
| 2 1 | 2 3 | 64 | | 0.842162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026078 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.043981 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030499 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028018 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020580
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217385 5.915337
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.224755712540897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3083 %
Double Excitation Contribution (+/-): 0.0604 % / 0.6313 %
||T1||/||T2|| : 11.9824
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 | | 0.861875 |
| 2 1 | 2 3 | 64 | | -0.473212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030733 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031199 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021562 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023112 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018054 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016633
*******************************************************************************
--------------------------
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= 0.535745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671572126 7.2697175552
2 0.4268826007 11.6160664608
3 0.5334013534 14.5145891668
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.174983139124166
@@ 3 2 -123.015257750954717
@@ 3 3 -122.908738998229907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9008 %
Double Excitation Contribution : 6.0992 %
||T1||/||T2|| : 3.9237
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 | | 0.957081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193805
Printed all double excitations greater than 0.049393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7223 %
Double Excitation Contribution : 4.2777 %
||T1||/||T2|| : 4.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.047367 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041939 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9841 %
Double Excitation Contribution : 10.0159 %
||T1||/||T2|| : 2.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.933539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139817 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070493 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.137554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189720
Printed all double excitations greater than 0.063296
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= 0.533401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267159 7.269755
2 0.426884 11.616116
3 0.533404 14.514659
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.908736420834842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9008 %
Double Excitation Contribution : 6.0992 %
||T1||/||T2|| : 3.9237
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 | | 0.957081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193805
Printed all double excitations greater than 0.049393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7224 %
Double Excitation Contribution : 4.2776 %
||T1||/||T2|| : 4.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.047367 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041939 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195676
Printed all double excitations greater than 0.041365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9841 %
Double Excitation Contribution : 10.0159 %
||T1||/||T2|| : 2.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.933539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139816 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070492 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.137554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189720
Printed all double excitations greater than 0.063296
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= 0.426884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267232 7.271764
2 0.426975 11.618582
Converged root to diff. -0.000091 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.015165310254474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9277 %
Double Excitation Contribution : 6.0723 %
||T1||/||T2|| : 3.9330
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 | | 0.957227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112036 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104840 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083272 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065683 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061116 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193833
Printed all double excitations greater than 0.049284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7410 %
Double Excitation Contribution : 4.2590 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.957374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067252 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044055 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.047306 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041913 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041275
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267336 7.274588
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267336 7.274587
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.174804198116107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9644 %
Double Excitation Contribution : 6.0356 %
||T1||/||T2|| : 3.9457
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 | | 0.957436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111412 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104592 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083062 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065461 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061097 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.193871
Printed all double excitations greater than 0.049135
*******************************************************************************
--------------------------
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= 0.534194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172510392 5.9117014974
2 0.3597628553 9.7896452788
3 0.5333132326 14.5121912761
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.224889312488656
@@ 3 2 -123.082377496424272
@@ 3 3 -122.908827119095150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3013 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6376 %
||T1||/||T2|| : 11.9215
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 | | 0.861799 |
| 3 1 | 2 3 | 64 | | -0.473207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9334 %
Double Excitation Contribution (+/-): 0.0866 % / 0.9801 %
||T1||/||T2|| : 9.6308
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 | | 0.475656 |
| 3 1 | 2 3 | 64 | | 0.842071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044192 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030561 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028093 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.0892 % / 1.2675 %
||T1||/||T2|| : 8.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.972086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
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= 0.533313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217251 5.911704
2 0.359763 9.789646
3 0.533313 14.512194
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.908827032064906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3013 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6376 %
||T1||/||T2|| : 11.9215
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 | | 0.861800 |
| 3 1 | 2 3 | 64 | | -0.473207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9334 %
Double Excitation Contribution (+/-): 0.0866 % / 0.9801 %
||T1||/||T2|| : 9.6308
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 | | 0.475654 |
| 3 1 | 2 3 | 64 | | 0.842072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044192 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030561 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028093 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.0892 % / 1.2675 %
||T1||/||T2|| : 8.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.972087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
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= 0.359763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217327 5.913768
2 0.359854 9.792129
Converged root to diff. -0.000091 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.082286236125441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3056 %
Double Excitation Contribution (+/-): 0.0607 % / 0.6337 %
||T1||/||T2|| : 11.9584
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 | | 0.861825 |
| 3 1 | 2 3 | 64 | | -0.473248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030844 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031259 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021599 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023160 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018063 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.0859 % / 0.9729 %
||T1||/||T2|| : 9.6666
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 | | 0.475613 |
| 3 1 | 2 3 | 64 | | 0.842162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026078 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.043981 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030499 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028018 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020580
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217385 5.915337
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.224755712540912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3083 %
Double Excitation Contribution (+/-): 0.0604 % / 0.6313 %
||T1||/||T2|| : 11.9824
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 | | 0.861875 |
| 3 1 | 2 3 | 64 | | -0.473212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030733 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031199 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021562 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023112 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018054 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016633
*******************************************************************************
--------------------------
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= 0.733022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4591242606 12.4934066561
2 0.6092656357 16.5789612979
3 0.6944763900 18.8976638736
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.983016091048114
@@ 4 2 -122.832874716016789
@@ 4 3 -122.747663961657423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9668 %
Double Excitation Contribution : 15.0332 %
||T1||/||T2|| : 2.3774
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 | | 0.917661 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.180153 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.161746 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.161746 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.134623 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.184355
Printed all double excitations greater than 0.077545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5224 %
Double Excitation Contribution : 89.4776 %
||T1||/||T2|| : 0.3429
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 | | 0.075102 |
| 3 2 | 1 1 | 49 | | 0.075102 |
| 4 1 | 1 3 | 33 | | 0.295121 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.606034 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.442261 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.442261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.064877
Printed all double excitations greater than 0.189185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8036 %
Double Excitation Contribution : 98.1964 %
||T1||/||T2|| : 0.1355
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 | | -0.093229 |
| 3 2 | 1 1 | 49 | | 0.093229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.645657 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.645657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.026859
Printed all double excitations greater than 0.198188
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= 0.694476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459188 12.495154
2 0.609702 16.590828
3 0.694922 18.909780
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= 0.694922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459188 12.495135
2 0.609697 16.590694
3 0.694917 18.909643
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.747223722039863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0248 %
Double Excitation Contribution : 14.9752 %
||T1||/||T2|| : 2.3828
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 | | 0.917979 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.179521 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.161364 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.161364 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.134461 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.184418
Printed all double excitations greater than 0.077396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4913 %
Double Excitation Contribution : 89.5087 %
||T1||/||T2|| : 0.3424
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 | | 0.075230 |
| 3 2 | 1 1 | 49 | | 0.075230 |
| 4 1 | 1 3 | 33 | | 0.294475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.605570 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.442687 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.442687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.064780
Printed all double excitations greater than 0.189218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8119 %
Double Excitation Contribution : 98.1881 %
||T1||/||T2|| : 0.1358
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 | | -0.093443 |
| 3 2 | 1 1 | 49 | | 0.093443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.645587 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.645587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.026921
Printed all double excitations greater than 0.198180
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= 0.609697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459320 12.498723
2 0.610618 16.615768
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= 0.610618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459318 12.498688
2 0.610609 16.615506
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.831531716143047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1501 %
Double Excitation Contribution : 14.8499 %
||T1||/||T2|| : 2.3946
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 | | 0.918667 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.178208 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.160544 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.160544 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.134113 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.184554
Printed all double excitations greater than 0.077071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4295 %
Double Excitation Contribution : 89.5705 %
||T1||/||T2|| : 0.3412
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 | | 0.075555 |
| 3 2 | 1 1 | 49 | | 0.075555 |
| 4 1 | 1 3 | 33 | | 0.293123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.604640 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.443494 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.443494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.064589
Printed all double excitations greater than 0.189283
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459537 12.504647
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459537 12.504640
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.982603287450530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3523 %
Double Excitation Contribution : 14.6477 %
||T1||/||T2|| : 2.4139
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 | | 0.919776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.176087 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.159200 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.159200 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.133533 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.184773
Printed all double excitations greater than 0.076545
*******************************************************************************
--------------------------
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= 0.738582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4575376739 12.4502334343
2 0.5764871504 15.6870133418
3 0.7007231997 19.0676482132
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.984602677803281
@@ 4 2 -122.865653201271627
@@ 4 3 -122.741417151929056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8864 %
Double Excitation Contribution (+/-): 0.0757 % / 1.0378 %
||T1||/||T2|| : 9.4235
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 | | 0.988288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.043072 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039609 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032514 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028540 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021168 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5273 %
Double Excitation Contribution (+/-): 0.2953 % / 95.1774 %
||T1||/||T2|| : 0.2178
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 | | 0.129963 |
| 2 3 | 2 1 | 81 | | -0.068442 |
| 3 2 | 1 1 | 49 | | -0.129963 |
| 3 2 | 2 1 | 50 | | 0.068442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.604083 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.467664 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.467664 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.260386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.042555
Printed all double excitations greater than 0.195420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5117 %
Double Excitation Contribution (+/-): 0.2717 % / 89.2166 %
||T1||/||T2|| : 0.3427
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 | | 0.201627 |
| 3 2 | 1 1 | 49 | | 0.201627 |
| 4 1 | 1 3 | 33 | | 0.114788 |
| 4 1 | 2 3 | 34 | | 0.069324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.613256 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.613256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.064844
Printed all double excitations greater than 0.189196
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= 0.700723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457552 12.450630
2 0.576952 15.699662
3 0.701153 19.079347
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= 0.701153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457552 12.450630
2 0.576947 15.699527
3 0.701149 19.079229
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.740991572602780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8879 %
Double Excitation Contribution (+/-): 0.0756 % / 1.0365 %
||T1||/||T2|| : 9.4298
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 | | 0.988294 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.043039 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039591 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032505 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028528 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021171 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5446 %
Double Excitation Contribution (+/-): 0.2947 % / 95.1607 %
||T1||/||T2|| : 0.2182
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 | | 0.130206 |
| 2 3 | 2 1 | 81 | | -0.068593 |
| 3 2 | 1 1 | 49 | | -0.130206 |
| 3 2 | 2 1 | 50 | | 0.068593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.603570 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.467867 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.467867 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.260643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.042636
Printed all double excitations greater than 0.195403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5573 %
Double Excitation Contribution (+/-): 0.2710 % / 89.1717 %
||T1||/||T2|| : 0.3436
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 | | 0.202183 |
| 3 2 | 1 1 | 49 | | 0.202183 |
| 4 1 | 1 3 | 33 | | 0.114658 |
| 4 1 | 2 3 | 34 | | 0.069431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.613052 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.613052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.064984
Printed all double excitations greater than 0.189148
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= 0.576947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457606 12.452088
2 0.578380 15.738512
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= 0.578380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457606 12.452090
2 0.578365 15.738102
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.863775722457547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8939 %
Double Excitation Contribution (+/-): 0.0752 % / 1.0309 %
||T1||/||T2|| : 9.4556
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 | | 0.988326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042843 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039502 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032436 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028453 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021167 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5963 %
Double Excitation Contribution (+/-): 0.2933 % / 95.1104 %
||T1||/||T2|| : 0.2195
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 | | 0.130886 |
| 2 3 | 2 1 | 81 | | -0.069128 |
| 3 2 | 1 1 | 49 | | -0.130886 |
| 3 2 | 2 1 | 50 | | 0.069128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.601838 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468447 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468447 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.261899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.042878
Printed all double excitations greater than 0.195350
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457657 12.453483
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.984483269369804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.0748 % / 1.0258 %
||T1||/||T2|| : 9.4797
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 | | 0.988355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042669 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039424 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032371 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028384 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021159 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.0916427202
Total MP2 energy: -123.4236646570
Total CC2 energy: -123.4252938146
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2715109 | 7.38819 | 59589.756 | 97.40 |
| ^1A1 | 2 | 0.3370327 | 9.17113 | 73970.132 | 97.68 |
| ^1A1 | 3 | 0.4817658 | 13.10951 | 105735.371 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2491697 | 6.78025 | 54686.431 | 99.49 |
| ^3A1 | 2 | 0.3019614 | 8.21679 | 66272.857 | 99.59 |
| ^3A1 | 3 | 0.4444590 | 12.09435 | 97547.484 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2707688 | 7.36799 | 59426.881 | 96.66 |
| ^1B1 | 2 | 0.4287718 | 11.66747 | 94104.536 | 97.68 |
| ^1B1 | 3 | 0.5414434 | 14.73343 | 118833.100 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2163267 | 5.88655 | 47478.226 | 99.65 |
| ^3B1 | 2 | 0.3608434 | 9.81905 | 79195.972 | 99.47 |
| ^3B1 | 3 | 0.5367614 | 14.60602 | 117805.517 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2707688 | 7.36799 | 59426.881 | 96.66 |
| ^1B2 | 2 | 0.4287718 | 11.66747 | 94104.536 | 97.68 |
| ^1B2 | 3 | 0.5414434 | 14.73343 | 118833.100 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2163267 | 5.88655 | 47478.226 | 99.65 |
| ^3B2 | 2 | 0.3608434 | 9.81905 | 79195.972 | 99.47 |
| ^3B2 | 3 | 0.5367614 | 14.60602 | 117805.517 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4736220 | 12.88791 | 103948.013 | 96.23 |
| ^1A2 | 2 | 0.8360243 | 22.74938 | 183486.119 | 94.05 |
| ^1A2 | 3 | 0.8377377 | 22.79600 | 183862.172 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4602466 | 12.52395 | 101012.452 | 99.54 |
| ^3A2 | 2 | 0.8249876 | 22.44905 | 181063.838 | 98.61 |
| ^3A2 | 3 | 0.8359312 | 22.74685 | 183465.691 | 98.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.1537829043
2 ^1A1 -123.0882610918
3 ^1A1 -122.9435280133
1 ^3A1 -123.1761241003
2 ^3A1 -123.1233324594
3 ^3A1 -122.9808347721
1 ^1B1 -123.1545250214
2 ^1B1 -122.9965219945
3 ^1B1 -122.8838503676
1 ^3B1 -123.2089670990
2 ^3B1 -123.0644504126
3 ^3B1 -122.8885323773
1 ^1B2 -123.1545250214
2 ^1B2 -122.9965219945
3 ^1B2 -122.8838503676
1 ^3B2 -123.2089670990
2 ^3B2 -123.0644504126
3 ^3B2 -122.8885323773
1 ^1A2 -122.9516718130
2 ^1A2 -122.5892695347
3 ^1A2 -122.5875561122
1 ^3A2 -122.9650472147
2 ^3A2 -122.6003062607
3 ^3A2 -122.5893626115
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.4252938146
Total CCSD energy: -123.4331754224
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2705831 | 7.36294 | 59386.136 | 95.89 |
| ^1A1 | 2 | 0.3340826 | 9.09085 | 73322.649 | 95.71 |
| ^1A1 | 3 | 0.4792956 | 13.04230 | 105193.232 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2499775 | 6.80223 | 54863.721 | 99.22 |
| ^3A1 | 2 | 0.3025518 | 8.23285 | 66402.454 | 99.29 |
| ^3A1 | 3 | 0.4442046 | 12.08742 | 97491.631 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2683365 | 7.30181 | 58893.056 | 94.60 |
| ^1B1 | 2 | 0.4279797 | 11.64592 | 93930.677 | 96.25 |
| ^1B1 | 3 | 0.5357454 | 14.57837 | 117582.527 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2171782 | 5.90972 | 47665.106 | 99.38 |
| ^3B1 | 2 | 0.3601411 | 9.79994 | 79041.840 | 99.07 |
| ^3B1 | 3 | 0.5341938 | 14.53615 | 117241.987 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2683365 | 7.30181 | 58893.056 | 94.60 |
| ^1B2 | 2 | 0.4279797 | 11.64592 | 93930.677 | 96.25 |
| ^1B2 | 3 | 0.5357454 | 14.57837 | 117582.527 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2171782 | 5.90972 | 47665.106 | 99.38 |
| ^3B2 | 2 | 0.3601411 | 9.79994 | 79041.840 | 99.07 |
| ^3B2 | 3 | 0.5341938 | 14.53615 | 117241.987 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4631986 | 12.60428 | 101660.352 | 89.11 |
| ^1A2 | 2 | 0.6471206 | 17.60905 | 142026.554 | 8.44 |
| ^1A2 | 3 | 0.7330217 | 19.94654 | 160879.667 | 3.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4579931 | 12.46263 | 100517.856 | 99.04 |
| ^3A2 | 2 | 0.6176993 | 16.80845 | 135569.318 | 6.62 |
| ^3A2 | 3 | 0.7385825 | 20.09785 | 162100.113 | 17.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.1625922767
2 ^1A1 -123.0990928511
3 ^1A1 -122.9538797848
1 ^3A1 -123.1831979123
2 ^3A1 -123.1306235795
3 ^3A1 -122.9889708648
1 ^1B1 -123.1648389110
2 ^1B1 -123.0051957615
3 ^1B1 -122.8974300061
1 ^3B1 -123.2159972185
2 ^3B1 -123.0730342985
3 ^3B1 -122.8989816168
1 ^1B2 -123.1648389110
2 ^1B2 -123.0051957615
3 ^1B2 -122.8974300061
1 ^3B2 -123.2159972185
2 ^3B2 -123.0730342985
3 ^3B2 -122.8989816168
1 ^1A2 -122.9699767741
2 ^1A2 -122.7860548209
3 ^1A2 -122.7001537174
1 ^3A2 -122.9751823663
2 ^3A2 -122.8154761554
3 ^3A2 -122.6945929542
Total SCF energy: -123.0916427202
Total RSTAR energy: -123.4331754224
Total CC3 energy: -123.4421403517
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2692956 | 7.32791 | 59103.559 | 95.26 |
| ^1A1 | 2 | 0.3330714 | 9.06333 | 73100.720 | 95.32 |
| ^1A1 | 3 | 0.4777453 | 13.00011 | 104852.974 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2493087 | 6.78404 | 54716.945 | 99.10 |
| ^3A1 | 2 | 0.3027462 | 8.23814 | 66445.099 | 99.20 |
| ^3A1 | 3 | 0.4435226 | 12.06887 | 97341.967 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2673362 | 7.27459 | 58673.503 | 93.96 |
| ^1B1 | 2 | 0.4269750 | 11.61858 | 93710.189 | 95.74 |
| ^1B1 | 3 | 0.5334039 | 14.51466 | 117068.630 | 89.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2173846 | 5.91534 | 47710.413 | 99.31 |
| ^3B1 | 2 | 0.3598541 | 9.79213 | 78978.849 | 98.94 |
| ^3B1 | 3 | 0.5333133 | 14.51219 | 117048.743 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2673362 | 7.27459 | 58673.503 | 93.96 |
| ^1B2 | 2 | 0.4269750 | 11.61858 | 93710.189 | 95.74 |
| ^1B2 | 3 | 0.5334039 | 14.51466 | 117068.630 | 89.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2173846 | 5.91534 | 47710.413 | 99.31 |
| ^3B2 | 2 | 0.3598541 | 9.79213 | 78978.849 | 98.94 |
| ^3B2 | 3 | 0.5333133 | 14.51219 | 117048.743 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4595371 | 12.50464 | 100856.727 | 85.35 |
| ^1A2 | 2 | 0.6106086 | 16.61551 | 134013.104 | 10.43 |
| ^1A2 | 3 | 0.6949166 | 18.90964 | 152516.570 | 1.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4576571 | 12.45348 | 100444.119 | 98.90 |
| ^3A2 | 2 | 0.5783646 | 15.73810 | 126936.363 | 4.60 |
| ^3A2 | 3 | 0.7011488 | 19.07923 | 153884.368 | 10.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.1728447209
2 ^1A1 -123.1090689621
3 ^1A1 -122.9643950452
1 ^3A1 -123.1928316022
2 ^3A1 -123.1393942004
3 ^3A1 -122.9986177100
1 ^1B1 -123.1748041981
2 ^1B1 -123.0151653103
3 ^1B1 -122.9087364208
1 ^3B1 -123.2247557125
2 ^3B1 -123.0822862361
3 ^3B1 -122.9088270321
1 ^1B2 -123.1748041981
2 ^1B2 -123.0151653103
3 ^1B2 -122.9087364208
1 ^3B2 -123.2247557125
2 ^3B2 -123.0822862361
3 ^3B2 -122.9088270321
1 ^1A2 -122.9826032875
2 ^1A2 -122.8315317161
3 ^1A2 -122.7472237220
1 ^3A2 -122.9844832694
2 ^3A2 -122.8637757225
3 ^3A2 -122.7409915726
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30561.172 7668.715
Date and time (Linux) : Wed Jan 22 13:32:12 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 29 minutes 29 seconds
Total wall time used in DALTON: 2 hours 7 minutes 51 seconds
Date and time (Linux) : Wed Jan 22 13:32:12 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink