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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:02:36 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.32363627 Isotope 1
3 : 0.00000000 0.00000000 -0.87636373 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8763637289
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 Li 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.066131 0.000000 1.000000 0.000000
IC 2.066131 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 244601.66 MHz ( 8.159033 cm-1)
@ Nuclear repulsion energy : 22.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li 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 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li 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 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li 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 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li 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 0.28363525 0.72092886 2.40475982
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.77 seconds
Total CPU time used in HERMIT: 5.08 seconds
Total wall time used in HERMIT: 2.55 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
-26.394731 -3.158043 -1.247899 -0.404883 -0.177688
-0.105956
Huckel EWMO eigenvalues for symmetry : 2
-0.747648 -0.112352
Huckel EWMO eigenvalues for symmetry : 3
-0.747648 -0.112352
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.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 12
@ 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 6 | 4 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 12 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 1.24 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -103.771851089 5.91D+00 -1.04D+02 4 1 1 0
Virial theorem: -V/T = 1.897107
@ MULPOP Li 0.99; F -0.99;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.681075242 1.15D+00 -9.09D-01 4 1 1 0
Virial theorem: -V/T = 1.937375
@ MULPOP Li -0.20; F 0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.820091764 4.44D-01 -1.39D-01 4 1 1 0
Virial theorem: -V/T = 1.937441
@ MULPOP Li -0.56; F 0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.910005089 4.24D-01 -8.99D-02 4 1 1 0
Virial theorem: -V/T = 1.947634
@ MULPOP Li -0.79; F 0.79;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.960792266 3.79D-01 -5.08D-02 4 1 1 0
Virial theorem: -V/T = 1.949773
@ MULPOP Li -0.91; F 0.91;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.026949756 3.29D-01 -6.62D-02 4 1 1 0
Virial theorem: -V/T = 1.956928
@ MULPOP Li -1.14; F 1.14;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.045583094 1.75D-01 -1.86D-02 4 1 1 0
Virial theorem: -V/T = 1.957408
@ MULPOP Li -1.23; F 1.23;
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 8 -105.053178025 4.32D-02 -7.59D-03 4 1 1 0
Virial theorem: -V/T = 1.958021
@ MULPOP Li -1.32; F 1.32;
-----------------------------------------------------------------------------
@ 9 -105.053331640 2.02D-02 -1.54D-04 4 1 1 0
Virial theorem: -V/T = 1.958417
@ MULPOP Li -1.32; F 1.32;
-----------------------------------------------------------------------------
@ 10 -105.053367053 8.20D-03 -3.54D-05 4 1 1 0
Virial theorem: -V/T = 1.958661
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 11 -105.053373954 1.24D-03 -6.90D-06 4 1 1 0
Virial theorem: -V/T = 1.958602
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 12 -105.053374269 2.00D-04 -3.15D-07 4 1 1 0
Virial theorem: -V/T = 1.958602
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 13 -105.053374277 3.56D-05 -7.21D-09 4 1 1 0
Virial theorem: -V/T = 1.958600
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 14 -105.053374277 5.99D-06 -2.39D-10 4 1 1 0
Virial theorem: -V/T = 1.958600
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 15 -105.053374277 1.92D-06 -6.25D-12 4 1 1 0
Virial theorem: -V/T = 1.958600
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 16 -105.053374277 4.77D-07 -4.55D-13 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -105.053374276880 4.77D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.69732961 -3.51988242 -1.56714308 -0.26133035 0.02301843
0.04039409 0.10620857 0.11734053 0.17146492 0.17843473
0.24304685 0.30668662 0.41219846 0.45259539 0.47179998
0.49930579 0.55667404 0.67681774 0.83899922 0.93465266
0.95062857 1.14927770 1.16054803 1.25157255
2 B1 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322
0.45502369 0.48415958 0.49633129 0.68170192 0.96289529
1.07604432 1.23450708 1.26146203 1.34591714 1.36274569
1.75742842 2.18926706 2.50444125 3.68113987 4.01679892
4.56266869
3 B2 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322
0.45502369 0.48415958 0.49633129 0.68170192 0.96289529
1.07604432 1.23450708 1.26146203 1.34591714 1.36274569
1.75742842 2.18926706 2.50444125 3.68113987 4.01679892
4.56266869
4 A2 0.17146492 0.45259539 0.49930579 0.95062857 1.16054803
1.25157255 1.33870101 1.86173552 2.53230985 4.65643401
5.87236572 11.35938780 11.62185587 14.77119795 15.19256018
31.55366493
E(LUMO) : 0.02301843 au (symmetry 1)
- E(HOMO) : -0.26133035 au (symmetry 1)
------------------------------------------
gap : 0.28434879 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.808 1.181
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.053374276880
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -127.553374276880
@ Final gradient norm: 0.000000477159
Date and time (Linux) : Wed Jan 22 21:02:39 2020
Host name : nazare087.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 Li :s 0.0014 -1.0665 0.1272 0.0673 -0.0339 -0.0430 -0.0413
2 Li :s 0.0042 -0.2719 -0.3687 0.3907 -0.0918 -0.1787 -0.0432
3 Li :s -0.0067 -0.9635 -0.0455 -0.1179 -17.8690 -20.3539 -32.4018
4 Li :s -0.0007 -0.8164 -0.0050 0.0503 37.6362 32.6387 74.7315
5 Li :s -0.0000 0.0258 -0.0002 -0.0716 -4.3439 -3.8883 -5.4889
6 Li :pz -0.0032 -0.3077 -0.0417 0.4802 -0.0653 -0.0815 0.2110
7 Li :pz 0.0046 0.2458 0.0417 0.0857 2.0242 -1.4036 6.4991
8 Li :pz 0.0001 0.0031 0.0012 -0.0135 0.5431 -0.7315 2.5175
9 Li :pz -0.0000 -0.0005 -0.0004 -0.0014 -0.8747 1.1073 -1.1653
10 Li :dxx -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070
11 Li :dyy -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070
12 Li :dzz -0.0007 -0.0061 0.0040 0.0440 0.0902 -0.0851 0.3873
13 Li :dxx 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361
14 Li :dyy 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361
15 Li :dzz 0.0018 0.2830 0.0051 -0.0666 -0.6933 0.1451 -2.3916
16 Li :dxx 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450
17 Li :dyy 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450
18 Li :dzz 0.0002 0.1263 0.0007 -0.0715 -4.2252 -3.4352 -8.6436
19 Li :fxxz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677
20 Li :fyyz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677
21 Li :fzzz -0.0008 -0.0405 -0.0054 0.0331 -0.1030 0.0120 -0.2677
22 Li :fxxz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833
23 Li :fyyz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833
24 Li :fzzz -0.0003 -0.0143 -0.0040 -0.0064 -0.2082 0.1705 -0.7048
26 Li :g500 -0.0001 -0.0072 0.0003 -0.0020 0.0194 -0.0024 0.0152
27 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844
29 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844
30 Li :g500 -0.0001 -0.0102 -0.0001 0.0055 0.0174 -0.0148 0.0841
31 F :s -1.0015 0.0111 0.0025 0.0043 -0.0022 0.0021 -0.0055
32 F :s -0.0087 -0.4435 -0.8760 0.3403 -0.0247 -0.0606 -0.0455
33 F :s -0.0018 -0.0574 -0.0088 0.0379 0.0132 -0.0526 0.0732
34 F :s 0.0035 0.2916 -0.0368 -0.0945 -0.2110 -0.0535 -0.5775
35 F :s 0.0131 0.6930 -0.1111 -0.4078 -1.3407 1.7516 -5.4521
36 F :pz 0.0140 0.3373 -0.4089 -0.5579 0.1387 0.1121 -0.1866
37 F :pz -0.0068 0.0082 0.0005 -0.0285 -0.0593 -0.0123 -0.1636
38 F :pz -0.0069 -0.2706 0.1375 0.0864 0.2909 0.0680 0.7967
39 F :pz -0.0039 -0.1588 0.1092 -0.0689 0.1464 0.0121 0.5261
43 F :dxx -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037
44 F :dyy -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037
45 F :dzz 0.0019 -0.0495 0.0070 0.0233 -0.0024 -0.0059 0.0126
46 F :dxx -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094
47 F :dyy -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094
48 F :dzz -0.0004 0.0254 0.0002 -0.0271 -0.0202 -0.0448 -0.0401
52 F :fxxz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596
53 F :fyyz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596
54 F :fzzz -0.0000 0.0060 -0.0074 -0.0041 -0.0224 -0.0075 -0.0569
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1334 0.0000 -0.1565 0.0706 0.0358 0.0962 -0.0000
2 Li :s 0.5563 0.0000 -0.2985 0.5614 -0.2122 0.2935 -0.0000
3 Li :s -33.7288 0.0000 -32.7088 50.6123 14.9779 -58.2092 -0.0000
4 Li :s 51.3438 -0.0000 53.2787 -89.5157 -76.3352 87.3106 0.0000
5 Li :s -4.1855 0.0000 -3.5891 5.0991 3.4293 -4.2623 -0.0000
6 Li :pz 0.1819 0.0000 0.0756 0.1947 -0.1872 -0.0070 -0.0000
7 Li :pz -2.4700 0.0000 -1.4295 -0.8932 -18.0388 -6.8803 -0.0000
8 Li :pz -1.7807 0.0000 -1.1217 0.3344 -3.9513 -1.7426 -0.0000
9 Li :pz 0.8649 -0.0000 0.4376 -0.1204 1.0360 0.4410 0.0000
10 Li :dxx 0.0612 -0.4043 -0.1381 -0.0453 0.7167 -0.6186 0.7948
11 Li :dyy 0.0612 0.4043 -0.1381 -0.0453 0.7167 -0.6186 -0.7948
12 Li :dzz -0.3854 -0.0000 0.3003 0.5664 -1.1164 -0.9137 0.0000
13 Li :dxx 0.1528 1.8352 0.9326 1.1930 3.8339 2.9541 -3.6336
14 Li :dyy 0.1528 -1.8352 0.9326 1.1930 3.8339 2.9541 3.6336
15 Li :dzz 1.4689 -0.0000 -1.6640 -1.6274 6.1807 1.3253 0.0000
16 Li :dxx -5.4610 -0.9059 -6.5311 10.4205 10.1563 -10.9996 0.7909
17 Li :dyy -5.4610 0.9059 -6.5311 10.4205 10.1563 -10.9996 -0.7909
18 Li :dzz -6.0540 0.0000 -5.2630 11.3828 9.8217 -10.4758 -0.0000
19 Li :fxxz 0.0635 0.0141 0.0942 0.1417 0.9698 -0.0046 0.0982
20 Li :fyyz 0.0635 -0.0141 0.0942 0.1417 0.9698 -0.0046 -0.0982
21 Li :fzzz 0.0204 -0.0000 0.0405 0.1747 0.6593 -0.1548 0.0000
22 Li :fxxz 0.3611 -0.0338 0.1565 0.0374 1.9774 1.1018 -0.3090
23 Li :fyyz 0.3611 0.0338 0.1565 0.0374 1.9774 1.1018 0.3090
24 Li :fzzz 0.3076 -0.0000 0.2128 0.0232 2.0281 0.6338 0.0000
25 Li :g500 0.0228 -0.1408 -0.0659 -0.0510 0.0384 -0.1532 0.2698
26 Li :g500 0.0456 0.0000 -0.1317 -0.1020 0.0767 -0.3065 -0.0000
27 Li :g500 -0.0837 -0.1394 0.0632 0.1292 -0.1919 -0.3118 0.2693
28 Li :g500 0.0228 0.1408 -0.0659 -0.0510 0.0384 -0.1532 -0.2698
29 Li :g500 -0.0837 0.1394 0.0632 0.1292 -0.1919 -0.3118 -0.2693
30 Li :g500 -0.1167 -0.0000 0.1261 0.1890 -0.2566 -0.2166 0.0000
31 F :s 0.0063 0.0000 0.0089 0.0057 0.0136 0.0241 0.0000
32 F :s 0.1595 0.0000 0.0921 0.0788 -0.0937 -0.0477 0.0000
33 F :s -0.0714 -0.0000 -0.0856 -0.0081 -0.2257 -0.4346 -0.0000
34 F :s -0.4361 -0.0000 0.1328 0.6450 0.9465 -1.6924 -0.0000
35 F :s 4.0506 -0.0000 1.2615 -1.0304 16.0416 12.2081 0.0000
36 F :pz -0.3135 0.0000 -0.0187 -0.4858 -0.0212 -0.0162 -0.0000
37 F :pz -0.0428 -0.0000 -0.0446 0.1517 0.3123 -0.0916 0.0000
38 F :pz 0.1234 0.0000 0.2226 -0.7526 -1.5400 0.4795 -0.0000
39 F :pz -0.3346 0.0000 -0.0267 -0.4203 -1.3268 1.2651 -0.0000
42 F :dzz -0.0043 -0.0000 -0.0026 -0.0043 -0.0021 -0.0124 -0.0000
43 F :dxx -0.0044 -0.0021 -0.0079 0.0032 -0.0190 -0.0295 -0.0052
44 F :dyy -0.0044 0.0021 -0.0079 0.0032 -0.0190 -0.0295 0.0052
45 F :dzz -0.0032 -0.0000 -0.0003 -0.0009 -0.0153 -0.0434 -0.0000
46 F :dxx -0.1308 -0.0121 -0.0389 0.1093 -0.0820 -0.5695 -0.0440
47 F :dyy -0.1308 0.0121 -0.0389 0.1093 -0.0820 -0.5695 0.0440
48 F :dzz -0.1477 0.0000 -0.0734 0.0796 -0.0076 -0.6324 -0.0000
52 F :fxxz -0.0167 0.0014 -0.0204 0.0612 0.1110 -0.0399 0.0032
53 F :fyyz -0.0167 -0.0014 -0.0204 0.0612 0.1110 -0.0399 -0.0032
54 F :fzzz -0.0158 -0.0000 -0.0164 0.0637 0.1043 -0.0345 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130
2 Li :px 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610
3 Li :px 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114
4 Li :px -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130
5 Li :dxz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291
6 Li :dxz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513
7 Li :dxz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426
8 Li :fxxx -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
9 Li :fxyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
10 Li :fxzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332
11 Li :fxxx -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
12 Li :fxyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
13 Li :fxzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289
14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916
17 F :px -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123
18 F :px -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698
19 F :px 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929
20 F :px 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848
22 F :dxz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079
23 F :dxz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237
27 F :fxxx -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
28 F :fxyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
29 F :fxzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543
Orbital 8 9 10 11
1 Li :px 0.0000 0.2894 0.2570 -0.3290
2 Li :px -0.0000 28.9210 -31.2423 -6.9422
3 Li :px -0.0000 2.9439 -1.5278 0.7439
4 Li :px 0.0000 -0.6573 0.2890 -0.2094
5 Li :dxz -0.0000 3.0526 -6.5695 0.6008
6 Li :dxz -0.0000 3.7130 9.0828 -4.4749
7 Li :dxz -0.0000 -0.6253 -1.1309 0.5379
8 Li :fxxx 0.0830 -0.9640 1.0334 0.1103
9 Li :fxyy -0.2490 -0.9640 1.0334 0.1103
10 Li :fxzz 0.0000 0.5753 -0.6875 0.5599
11 Li :fxxx -0.2636 -2.7936 2.6554 0.4164
12 Li :fxyy 0.7909 -2.7936 2.6554 0.4164
13 Li :fxzz 0.0000 -2.1590 1.9255 -0.3427
14 Li :g500 -0.0044 0.1689 -1.4429 0.0694
15 Li :g500 0.0133 0.1689 -1.4429 0.0694
16 Li :g500 -0.0000 0.4743 -1.7134 0.3479
17 F :px 0.0000 -0.4375 0.0602 -0.3231
18 F :px -0.0000 0.5348 -0.2368 0.9051
19 F :px 0.0000 -2.4032 1.1343 -4.0109
20 F :px 0.0000 -15.6318 18.3863 6.1768
21 F :dxz 0.0000 -0.0069 -0.0023 0.0178
22 F :dxz 0.0000 0.0061 -0.0256 0.0049
23 F :dxz -0.0000 0.3443 -0.3915 -0.2272
24 F :fxxx 0.0005 -0.0006 0.0018 0.0132
25 F :fxyy -0.0015 -0.0006 0.0018 0.0132
27 F :fxxx -0.0032 0.1696 -0.0656 0.3826
28 F :fxyy 0.0095 0.1696 -0.0656 0.3826
29 F :fxzz -0.0000 0.1605 -0.0451 0.3986
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130
2 Li :py 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610
3 Li :py 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114
4 Li :py -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130
5 Li :dyz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291
6 Li :dyz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513
7 Li :dyz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426
8 Li :fxxy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
9 Li :fyyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
10 Li :fyzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332
11 Li :fxxy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
12 Li :fyyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
13 Li :fyzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289
14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916
17 F :py -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123
18 F :py -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698
19 F :py 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929
20 F :py 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848
22 F :dyz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079
23 F :dyz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237
27 F :fxxy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
28 F :fyyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
29 F :fyzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543
Orbital 8 9 10 11
1 Li :py -0.0000 0.2894 0.2570 -0.3290
2 Li :py 0.0000 28.9210 -31.2423 -6.9422
3 Li :py 0.0000 2.9439 -1.5278 0.7439
4 Li :py -0.0000 -0.6573 0.2890 -0.2094
5 Li :dyz 0.0000 3.0526 -6.5695 0.6008
6 Li :dyz -0.0000 3.7130 9.0828 -4.4749
7 Li :dyz -0.0000 -0.6253 -1.1309 0.5379
8 Li :fxxy -0.2490 -0.9640 1.0334 0.1103
9 Li :fyyy 0.0830 -0.9640 1.0334 0.1103
10 Li :fyzz 0.0000 0.5753 -0.6875 0.5599
11 Li :fxxy 0.7909 -2.7936 2.6554 0.4164
12 Li :fyyy -0.2636 -2.7936 2.6554 0.4164
13 Li :fyzz -0.0000 -2.1590 1.9255 -0.3427
14 Li :g500 0.0133 0.1689 -1.4429 0.0694
15 Li :g500 -0.0044 0.1689 -1.4429 0.0694
16 Li :g500 0.0000 0.4743 -1.7134 0.3479
17 F :py 0.0000 -0.4375 0.0602 -0.3231
18 F :py 0.0000 0.5348 -0.2368 0.9051
19 F :py -0.0000 -2.4032 1.1343 -4.0109
20 F :py -0.0000 -15.6318 18.3863 6.1768
21 F :dyz 0.0000 -0.0069 -0.0023 0.0178
22 F :dyz 0.0000 0.0061 -0.0256 0.0049
23 F :dyz 0.0000 0.3443 -0.3915 -0.2272
24 F :fxxy -0.0015 -0.0006 0.0018 0.0132
25 F :fyyy 0.0005 -0.0006 0.0018 0.0132
27 F :fxxy 0.0095 0.1696 -0.0656 0.3826
28 F :fyyy -0.0032 0.1696 -0.0656 0.3826
29 F :fyzz 0.0000 0.1605 -0.0451 0.3986
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8087 -1.5897 0.7889 -2.9927 -0.3038 -0.0000 0.3597
2 Li :dxy -3.6705 7.2671 -4.3199 10.9777 2.7009 0.0000 -1.9951
3 Li :dxy 1.8118 -1.5817 0.8312 -1.4158 -0.2911 -0.0000 0.2111
4 Li :fxyz -0.0281 -0.1964 -0.5118 -0.2954 1.1514 -0.0000 -1.3389
5 Li :fxyz 0.0676 0.6180 1.2043 0.2183 -0.6855 0.0000 0.8288
6 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 -0.2887 0.1446
7 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 0.2887 0.1446
8 Li :g500 0.2789 -0.5386 0.3202 -1.0570 0.3207 -0.0000 0.5655
9 F :dxy 0.0001 0.0027 -0.0045 -0.0094 0.0178 0.0000 -0.0087
10 F :dxy 0.0043 0.0105 0.0149 -0.0190 -0.0300 0.0000 0.0020
11 F :dxy 0.0242 0.0880 0.1605 -0.0502 -0.4497 -0.0000 0.0875
13 F :fxyz -0.0027 -0.0064 -0.0081 0.0182 0.0116 0.0000 -0.0260
14 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 0.0002 -0.0045
15 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 -0.0002 -0.0045
16 F :g500 -0.0004 0.0003 -0.0053 -0.0043 0.0147 0.0000 -0.0048
Orbital 8 9 10
1 Li :dxy 1.1707 1.3482 0.0383
2 Li :dxy -9.9850 3.1704 3.3425
3 Li :dxy 0.9801 -0.2631 -0.3107
4 Li :fxyz 0.3622 1.4813 0.0011
5 Li :fxyz -0.1825 -0.6028 -0.0312
6 Li :g500 1.0820 -0.4409 -0.3692
7 Li :g500 1.0820 -0.4409 -0.3692
8 Li :g500 1.1339 -0.1073 -0.4827
9 F :dxy -0.0152 0.0048 -0.0597
10 F :dxy -0.0434 -0.2029 0.0163
11 F :dxy -0.2946 -2.2061 -0.0440
12 F :fxyz 0.0070 -0.0013 -0.0771
13 F :fxyz 0.0078 0.0025 1.1110
14 F :g500 0.0014 0.0349 -0.0354
15 F :g500 0.0014 0.0349 -0.0354
16 F :g500 -0.0042 0.0315 -0.0543
Total CPU time used in SIRIUS : 2.90 seconds
Total wall time used in SIRIUS : 1.23 seconds
Date and time (Linux) : Wed Jan 22 21:02:39 2020
Host name : nazare087.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 -26.6973
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.5199
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 : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -105.3313294395017721
Iter. 1: Coupled cluster CC2 energy : -105.3310770652971797
Iter. 2: Coupled cluster CC2 energy : -105.3365499657487163
Iter. 3: Coupled cluster CC2 energy : -105.3386347208015650
Iter. 4: Coupled cluster CC2 energy : -105.3383694185222055
Iter. 5: Coupled cluster CC2 energy : -105.3383162230683894
Iter. 6: Coupled cluster CC2 energy : -105.3383861446530148
Iter. 7: Coupled cluster CC2 energy : -105.3383777817205242
Iter. 8: Coupled cluster CC2 energy : -105.3383734179629414
Iter. 9: Coupled cluster CC2 energy : -105.3383742575920934
Iter. 10: Coupled cluster CC2 energy : -105.3383746364253568
Iter. 11: Coupled cluster CC2 energy : -105.3383748117930878
Iter. 12: Coupled cluster CC2 energy : -105.3383748523171306
Iter. 13: Coupled cluster CC2 energy : -105.3383748571220337
CC2 energy converged to within 0.10D-07 is -105.338374857122
Final 2-norm of the CC vector function: 2.46517529D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0533742769
Total MP2 energy: -105.3313294395
Total CC2 energy: -105.3383748571
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544918578 4.2039372993
2 0.1728791587 4.7042812087
3 0.2004796930 5.4553299532
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.183882999345428
@@ 1 2 -105.165495698443593
@@ 1 3 -105.137895164096378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0714 %
Double Excitation Contribution : 6.9286 %
||T1||/||T2|| : 3.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.830137 |
| 1 1 | 2 2 | 58 | | -0.235622 |
| 1 1 | 3 2 | 59 | | -0.403248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.095435 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.135120 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.080966 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8527 %
Double Excitation Contribution : 5.1473 %
||T1||/||T2|| : 4.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.217582 |
| 1 1 | 2 2 | 58 | | 0.675300 |
| 1 1 | 4 2 | 60 | | -0.586366 |
| 1 1 | 7 2 | 63 | | -0.198936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.074658 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.053154 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.049688 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.065187 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.096108 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.056266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9327 %
Double Excitation Contribution : 6.0673 %
||T1||/||T2|| : 3.9347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.279686 |
| 1 1 | 2 2 | 58 | | 0.553663 |
| 1 1 | 3 2 | 59 | | 0.199569 |
| 1 1 | 4 2 | 60 | | 0.469404 |
| 1 1 | 6 2 | 62 | | -0.391617 |
| 1 1 | 7 2 | 63 | | 0.330511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.090028 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.062022 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.052385 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.083312 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | 0.053275 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.080045 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.051613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049264
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0680858869 1.8527112289
2 0.1413496485 3.8463195925
3 0.1971071217 5.3635576194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.270288970176850
@@ 1 2 -105.197025208651013
@@ 1 3 -105.141267735412782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6366 %
Double Excitation Contribution (+/-): 0.0753 % / 0.2881 %
||T1||/||T2|| : 16.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.220452 |
| 1 1 | 2 2 | 58 | | -0.351538 |
| 1 1 | 3 2 | 59 | | 0.207888 |
| 1 1 | 4 2 | 60 | | 0.677957 |
| 1 1 | 7 2 | 63 | | 0.512963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.012439 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.012580 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.015291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.1083 % / 1.0774 %
||T1||/||T2|| : 9.1291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.777719 |
| 1 1 | 2 2 | 58 | | -0.255047 |
| 1 1 | 3 2 | 59 | | -0.493580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.036185 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.025708 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.049009 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.039137 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.022520 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.025609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1594 %
Double Excitation Contribution (+/-): 0.1057 % / 1.7349 %
||T1||/||T2|| : 7.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.275780 |
| 1 1 | 2 2 | 58 | | 0.821270 |
| 1 1 | 4 2 | 60 | | 0.237987 |
| 1 1 | 6 2 | 62 | | -0.269772 |
| 1 1 | 7 2 | 63 | | 0.264090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.032274 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.029848 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.046449 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.070658 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.056329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027134
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1574454857 4.2843096035
2 0.2339394243 6.3658155571
3 0.2576679716 7.0115021731
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.180929371424014
@@ 2 2 -105.104435432800145
@@ 2 3 -105.080706885547087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5478 %
Double Excitation Contribution : 7.4522 %
||T1||/||T2|| : 3.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.827503 |
| 2 1 | 2 2 | 33 | | 0.477098 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.094730 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.068398 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.096744 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.117868 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.095678 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.062645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4710 %
Double Excitation Contribution : 7.5290 %
||T1||/||T2|| : 3.5046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.483808 |
| 2 1 | 2 2 | 33 | | 0.797393 |
| 2 1 | 4 2 | 35 | | -0.208131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.097409 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.073741 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.061552 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.071661 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.059048 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.072314 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.087919 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.111473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9175 %
Double Excitation Contribution : 7.0825 %
||T1||/||T2|| : 3.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.943289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086411 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.068410 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.093496 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.118633 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.107135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192787
Printed all double excitations greater than 0.053226
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489305591 4.0526066654
2 0.2249025497 6.1199096893
3 0.2554750139 6.9518287601
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.189444297979492
@@ 2 2 -105.113472307436439
@@ 2 3 -105.082899843191271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.0981 % / 1.2120 %
||T1||/||T2|| : 8.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.783915 |
| 2 1 | 2 2 | 33 | | 0.564168 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.035485 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.025572 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038290 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.045326 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.1023 % / 1.7330 %
||T1||/||T2|| : 7.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.587706 |
| 2 1 | 2 2 | 33 | | 0.697254 |
| 2 1 | 3 2 | 34 | | 0.248226 |
| 2 1 | 4 2 | 35 | | -0.281582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032277 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.038231 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.027557 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.041820 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.049908 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.041434 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.034478 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.030850 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.037323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5174 %
Double Excitation Contribution (+/-): 0.1069 % / 1.3757 %
||T1||/||T2|| : 8.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.302978 |
| 2 1 | 3 2 | 34 | | 0.924237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.039848 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.026944 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043437 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.050139 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024353
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1574454857 4.2843096035
2 0.2339394243 6.3658155571
3 0.2576679716 7.0115021731
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.180929371424014
@@ 3 2 -105.104435432800145
@@ 3 3 -105.080706885546988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5478 %
Double Excitation Contribution : 7.4522 %
||T1||/||T2|| : 3.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.827503 |
| 3 1 | 2 2 | 33 | | 0.477098 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.094730 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.068398 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.096744 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.117868 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.095678 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.062645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4710 %
Double Excitation Contribution : 7.5290 %
||T1||/||T2|| : 3.5046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.483808 |
| 3 1 | 2 2 | 33 | | 0.797393 |
| 3 1 | 4 2 | 35 | | -0.208131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.097409 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.073741 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.061552 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.071661 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.059048 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.072314 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.087919 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.111473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9175 %
Double Excitation Contribution : 7.0825 %
||T1||/||T2|| : 3.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.943289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086411 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.068410 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.093496 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.118633 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.107135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192787
Printed all double excitations greater than 0.053226
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489305591 4.0526066654
2 0.2249025497 6.1199096893
3 0.2554750139 6.9518287601
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.189444297979492
@@ 3 2 -105.113472307436467
@@ 3 3 -105.082899843191143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.0981 % / 1.2120 %
||T1||/||T2|| : 8.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.783915 |
| 3 1 | 2 2 | 33 | | 0.564168 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.035485 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.025572 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038290 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.045326 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.1023 % / 1.7330 %
||T1||/||T2|| : 7.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.587706 |
| 3 1 | 2 2 | 33 | | 0.697254 |
| 3 1 | 3 2 | 34 | | 0.248226 |
| 3 1 | 4 2 | 35 | | -0.281582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032277 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.038231 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.027557 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.041820 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.049908 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.041434 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.034478 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.030850 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.037323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5174 %
Double Excitation Contribution (+/-): 0.1069 % / 1.3757 %
||T1||/||T2|| : 8.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.302978 |
| 3 1 | 3 2 | 34 | | 0.924237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.039848 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.026944 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043437 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.050139 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024353
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
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 0.2567385976 6.9862126202
2 0.4930113779 13.4155220240
3 0.5374003598 14.6234076652
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.081636259543885
@@ 4 2 -104.845363479220026
@@ 4 3 -104.800974497318066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0758 %
Double Excitation Contribution : 6.9242 %
||T1||/||T2|| : 3.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.952388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091997 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.068504 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.100625 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.127706 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192952
Printed all double excitations greater than 0.052628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9869 %
Double Excitation Contribution : 6.0131 %
||T1||/||T2|| : 3.9535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.950177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.072193 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.087140 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.093680 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.093897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3955 %
Double Excitation Contribution : 7.6045 %
||T1||/||T2|| : 3.4857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | 0.953508 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | -0.063987 |
| 2 1 3 1 | 25 34 1 1 | 88 34 | 21146 | -0.062975 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.069838 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | 0.122366 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.108043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192245
Printed all double excitations greater than 0.055153
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
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 0.2583402325 7.0297953227
2 0.4930322340 13.4160895477
3 0.5404208302 14.7055988461
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.080034624649045
@@ 4 2 -104.845342623104600
@@ 4 3 -104.797954026903724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4861 %
Double Excitation Contribution (+/-): 0.1050 % / 1.4089 %
||T1||/||T2|| : 8.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.978472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.042309 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.031084 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.045788 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.056329 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.052409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6752 %
Double Excitation Contribution (+/-): 0.0989 % / 1.2259 %
||T1||/||T2|| : 8.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.970041 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.025981 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.035387 |
| 4 1 1 1 | 8 33 1 1 | 8 33 | (-) 20972 | -0.023317 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.039888 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.043323 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.040146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6003 %
Double Excitation Contribution (+/-): 0.1008 % / 1.2988 %
||T1||/||T2|| : 8.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | 0.982326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.024060 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | 0.033460 |
| 2 1 3 1 | 25 34 1 1 | 88 34 | (-) 21146 | 0.028996 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.036325 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | -0.054347 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.049690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023662
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -105.3383748571220337
Iter. 1: Coupled cluster CCSD energy : -105.3356556091573566
Iter. 2: Coupled cluster CCSD energy : -105.3407580385611766
Iter. 3: Coupled cluster CCSD energy : -105.3420541168403162
Iter. 4: Coupled cluster CCSD energy : -105.3418762396161696
Iter. 5: Coupled cluster CCSD energy : -105.3419688780647618
Iter. 6: Coupled cluster CCSD energy : -105.3419700286675180
Iter. 7: Coupled cluster CCSD energy : -105.3419722894616086
Iter. 8: Coupled cluster CCSD energy : -105.3419719783854447
Iter. 9: Coupled cluster CCSD energy : -105.3419722587170924
Iter. 10: Coupled cluster CCSD energy : -105.3419721862976104
Iter. 11: Coupled cluster CCSD energy : -105.3419722567926300
Iter. 12: Coupled cluster CCSD energy : -105.3419723127973811
Iter. 13: Coupled cluster CCSD energy : -105.3419723157552426
CCSD energy converged to within 0.10D-07 is -105.341972315755
Final 2-norm of the CC vector function: 5.52479687D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.3383748571
Total CCSD energy: -105.3419723158
+--------------------------------------------+
! 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: 37954
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 0.1530545948 4.1648273833
2 0.1714335722 4.6649448000
3 0.1990654783 5.4168472119
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.188917720988044
@@ 1 2 -105.170538743540234
@@ 1 3 -105.142906837493513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6880 %
Double Excitation Contribution : 11.3120 %
||T1||/||T2|| : 2.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.801707 |
| 1 1 | 2 2 | 58 | | -0.200037 |
| 1 1 | 3 2 | 59 | | -0.412400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.082111 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.139772 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.138088 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.146343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.188349
Printed all double excitations greater than 0.067267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9285 %
Double Excitation Contribution : 10.0715 %
||T1||/||T2|| : 2.9881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.731363 |
| 1 1 | 4 2 | 60 | | -0.536657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.080530 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.065372 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.068351 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.083161 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.169464 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.125756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.189661
Printed all double excitations greater than 0.063471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3510 %
Double Excitation Contribution : 9.6490 %
||T1||/||T2|| : 3.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.313316 |
| 1 1 | 2 2 | 58 | | 0.441017 |
| 1 1 | 4 2 | 60 | | 0.507174 |
| 1 1 | 6 2 | 62 | | -0.412824 |
| 1 1 | 7 2 | 63 | | 0.337131 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.083339 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.112353 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.126361 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.065827 |
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.062866 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.069534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.190106
Printed all double excitations greater than 0.062126
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.0681980987 1.8557646669
2 0.1392574853 3.7893889379
3 0.1925685060 5.2400556042
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.273774217027352
@@ 1 2 -105.202714830409477
@@ 1 3 -105.149403809731126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5548 %
Double Excitation Contribution (+/-): 0.0710 % / 0.3742 %
||T1||/||T2|| : 14.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.207376 |
| 1 1 | 2 2 | 58 | | -0.356018 |
| 1 1 | 4 2 | 60 | | 0.680952 |
| 1 1 | 7 2 | 63 | | 0.513658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.016383 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.016914 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.018809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.013344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8789 %
Double Excitation Contribution (+/-): 0.0656 % / 2.0555 %
||T1||/||T2|| : 6.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.771201 |
| 1 1 | 2 2 | 58 | | -0.249645 |
| 1 1 | 3 2 | 59 | | -0.502642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.043958 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.073012 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.063844 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.031368 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.042622 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.031024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5762 %
Double Excitation Contribution (+/-): 0.0425 % / 3.3812 %
||T1||/||T2|| : 5.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.264681 |
| 1 1 | 2 2 | 58 | | 0.806000 |
| 1 1 | 4 2 | 60 | | 0.237966 |
| 1 1 | 6 2 | 62 | | -0.294465 |
| 1 1 | 7 2 | 63 | | 0.268032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037359 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037241 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.049861 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.101815 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.099407 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1534111244 4.1745290479
2 0.2306180380 6.2754360384
3 0.2532830124 6.8921813643
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.188561191363291
@@ 2 2 -105.111354277733625
@@ 2 3 -105.088689303354840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0880 %
Double Excitation Contribution : 12.9120 %
||T1||/||T2|| : 2.5971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.787654 |
| 2 1 | 2 2 | 33 | | 0.480218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.096485 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.081357 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.080295 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.096342 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.169491 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.162268 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.105133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.186642
Printed all double excitations greater than 0.071867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0672 %
Double Excitation Contribution : 12.9328 %
||T1||/||T2|| : 2.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.503538 |
| 2 1 | 2 2 | 33 | | 0.727415 |
| 2 1 | 3 2 | 34 | | 0.201279 |
| 2 1 | 4 2 | 35 | | -0.212917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.155086 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.101242 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.100682 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.072125 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.084509 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.162453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.186620
Printed all double excitations greater than 0.071924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6860 %
Double Excitation Contribution : 12.3140 %
||T1||/||T2|| : 2.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.255374 |
| 2 1 | 3 2 | 34 | | 0.889167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085451 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.089471 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.101643 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.186076 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.180853 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.081284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187282
Printed all double excitations greater than 0.070183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1448525598 3.9416386585
2 0.2231980145 6.0735269278
3 0.2503039772 6.8111176938
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.197119755955484
@@ 2 2 -105.118774301243505
@@ 2 3 -105.091668338521998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4359 %
Double Excitation Contribution (+/-): 0.0498 % / 2.5143 %
||T1||/||T2|| : 6.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.770825 |
| 2 1 | 2 2 | 33 | | 0.567964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.043396 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.035500 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.034984 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.042430 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.073230 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.072030 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.032143 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.043531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0268 %
Double Excitation Contribution (+/-): 0.0433 % / 2.9298 %
||T1||/||T2|| : 5.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.588608 |
| 2 1 | 2 2 | 33 | | 0.674526 |
| 2 1 | 3 2 | 34 | | 0.279607 |
| 2 1 | 4 2 | 35 | | -0.283734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.055252 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.039667 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.069366 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.068450 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0465 %
Double Excitation Contribution (+/-): 0.0537 % / 2.8998 %
||T1||/||T2|| : 5.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.342851 |
| 2 1 | 3 2 | 34 | | 0.904469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.043675 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.041167 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.052343 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.088216 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.086752 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.038570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034371
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1534111244 4.1745290479
2 0.2306180380 6.2754360384
3 0.2532830124 6.8921813643
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.188561191363291
@@ 3 2 -105.111354277733625
@@ 3 3 -105.088689303354911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0880 %
Double Excitation Contribution : 12.9120 %
||T1||/||T2|| : 2.5971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.787654 |
| 3 1 | 2 2 | 33 | | 0.480218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.096485 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.081357 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.080295 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.096342 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.169491 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.162268 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.105133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.186642
Printed all double excitations greater than 0.071867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0672 %
Double Excitation Contribution : 12.9328 %
||T1||/||T2|| : 2.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.503538 |
| 3 1 | 2 2 | 33 | | 0.727415 |
| 3 1 | 3 2 | 34 | | 0.201279 |
| 3 1 | 4 2 | 35 | | -0.212917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.155086 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.101242 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.100682 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.072125 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.084509 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.162453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.186620
Printed all double excitations greater than 0.071924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6860 %
Double Excitation Contribution : 12.3140 %
||T1||/||T2|| : 2.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.255374 |
| 3 1 | 3 2 | 34 | | 0.889167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085451 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.089471 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.101643 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.186076 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.180853 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.081284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187282
Printed all double excitations greater than 0.070183
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1448525598 3.9416386585
2 0.2231980145 6.0735269278
3 0.2503039772 6.8111176938
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.197119755955484
@@ 3 2 -105.118774301243519
@@ 3 3 -105.091668338522055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4359 %
Double Excitation Contribution (+/-): 0.0498 % / 2.5143 %
||T1||/||T2|| : 6.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.770825 |
| 3 1 | 2 2 | 33 | | 0.567964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.043396 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.035500 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.034984 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.042430 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.073230 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.072030 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.032143 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.043531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0268 %
Double Excitation Contribution (+/-): 0.0433 % / 2.9298 %
||T1||/||T2|| : 5.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.588608 |
| 3 1 | 2 2 | 33 | | 0.674526 |
| 3 1 | 3 2 | 34 | | 0.279607 |
| 3 1 | 4 2 | 35 | | -0.283734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.055252 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.039667 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.069366 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.068450 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.058000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0465 %
Double Excitation Contribution (+/-): 0.0537 % / 2.8998 %
||T1||/||T2|| : 5.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.342851 |
| 3 1 | 3 2 | 34 | | 0.904469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.043675 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.041167 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.052343 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.088216 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.086752 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.038570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034371
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.2528984167 6.8817159832
2 0.4845053582 13.1840614542
3 0.5161117586 14.0441153579
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.089073899044067
@@ 4 2 -104.857466957541092
@@ 4 3 -104.825860557179595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9611 %
Double Excitation Contribution : 12.0389 %
||T1||/||T2|| : 2.7030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.925406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091284 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.090388 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.109179 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.191984 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.184414 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.079141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.187575
Printed all double excitations greater than 0.069394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6617 %
Double Excitation Contribution : 24.3383 %
||T1||/||T2|| : 1.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.855884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.138573 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.099166 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.099166 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.208137 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.195924 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.102708 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.106392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.173967
Printed all double excitations greater than 0.098668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4878 %
Double Excitation Contribution : 79.5122 %
||T1||/||T2|| : 0.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.263476 |
| 4 1 | 2 2 | 18 | | -0.342990 |
| 4 1 | 3 2 | 19 | | 0.129283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.205871 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.205871 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.246503 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.406572 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.387270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8152
Printed all single excitations greater than 0.090527
Printed all double excitations greater than 0.178339
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.2522378239 6.8637403385
2 0.4866291537 13.2418528681
3 0.5237685234 14.2524665265
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.089734491852539
@@ 4 2 -104.855343162092240
@@ 4 3 -104.818203792386797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9085 %
Double Excitation Contribution (+/-): 0.0478 % / 3.0438 %
||T1||/||T2|| : 5.5988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.970186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.046234 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.045906 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055130 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.096916 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.094621 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.041217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1244 %
Double Excitation Contribution (+/-): 0.0679 % / 3.8077 %
||T1||/||T2|| : 4.9802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.966928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.090287 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.088618 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.040074 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.048129 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.063672 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.062256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.039373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2177 %
Double Excitation Contribution (+/-): 0.1399 % / 17.6423 %
||T1||/||T2|| : 2.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.323975 |
| 4 1 | 3 2 | 19 | | 0.841313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.221810 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.209505 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.094176 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | -0.117748 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.181348
Printed all double excitations greater than 0.084338
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -105.3419723157552426
Iter. 1: Coupled cluster CC3 energy : -105.3515830082258447
Iter. 2: Coupled cluster CC3 energy : -105.3511410553046801
Iter. 3: Coupled cluster CC3 energy : -105.3520523127325532
Iter. 4: Coupled cluster CC3 energy : -105.3520905571903370
Iter. 5: Coupled cluster CC3 energy : -105.3520327832119392
Iter. 6: Coupled cluster CC3 energy : -105.3520210251816138
Iter. 7: Coupled cluster CC3 energy : -105.3520228111794950
Iter. 8: Coupled cluster CC3 energy : -105.3520211554604487
Iter. 9: Coupled cluster CC3 energy : -105.3520211628189429
CC3 energy converged to within 0.10D-07 is -105.352021162819
Final 2-norm of the CC vector function: 1.21855885D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.3419723158
Total CC3 energy: -105.3520211628
+--------------------------------------------+
! 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: 37954
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= 0.199065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1446987455 3.9374531598
2 0.1622615792 4.4153621749
3 0.1929905478 5.2515399446
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.207322417272735
@@ 1 2 -105.189759583591893
@@ 1 3 -105.159030615035419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4865 %
Double Excitation Contribution : 15.5135 %
||T1||/||T2|| : 2.3337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.781959 |
| 1 1 | 2 2 | 58 | | -0.194794 |
| 1 1 | 3 2 | 59 | | -0.405555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097314 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.166214 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166531 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175580 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.183833
Printed all double excitations greater than 0.078774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7567 %
Double Excitation Contribution : 14.2433 %
||T1||/||T2|| : 2.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.732886 |
| 1 1 | 4 2 | 60 | | -0.515798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096913 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077469 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083998 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100992 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212635 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.185210
Printed all double excitations greater than 0.075481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9832 %
Double Excitation Contribution : 12.0168 %
||T1||/||T2|| : 2.7059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.299405 |
| 1 1 | 2 2 | 58 | | 0.381880 |
| 1 1 | 4 2 | 60 | | 0.536773 |
| 1 1 | 6 2 | 62 | | -0.416683 |
| 1 1 | 7 2 | 63 | | 0.334679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092283 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.117306 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.136266 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.079029 |
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076959 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.083354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.187599
Printed all double excitations greater than 0.069330
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= 0.192991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144710 3.937754
2 0.162279 4.415823
3 0.193003 5.251875
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.159018296610824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4865 %
Double Excitation Contribution : 15.5135 %
||T1||/||T2|| : 2.3337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.781955 |
| 1 1 | 2 2 | 58 | | -0.194831 |
| 1 1 | 3 2 | 59 | | -0.405550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097314 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.166214 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166527 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175580 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.183833
Printed all double excitations greater than 0.078774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7560 %
Double Excitation Contribution : 14.2440 %
||T1||/||T2|| : 2.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.732887 |
| 1 1 | 4 2 | 60 | | -0.515765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096924 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077493 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083998 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100995 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212633 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.185209
Printed all double excitations greater than 0.075482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9874 %
Double Excitation Contribution : 12.0126 %
||T1||/||T2|| : 2.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.299399 |
| 1 1 | 2 2 | 58 | | 0.381832 |
| 1 1 | 4 2 | 60 | | 0.536786 |
| 1 1 | 6 2 | 62 | | -0.416728 |
| 1 1 | 7 2 | 63 | | 0.334714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092240 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.117274 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.136236 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.079009 |
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076970 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.083361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.187603
Printed all double excitations greater than 0.069318
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= 0.162279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144786 3.939832
2 0.162377 4.418505
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.189644080800079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5204 %
Double Excitation Contribution : 15.4796 %
||T1||/||T2|| : 2.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.782105 |
| 1 1 | 2 2 | 58 | | -0.195071 |
| 1 1 | 3 2 | 59 | | -0.405572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097138 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.165907 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166352 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175397 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.183870
Printed all double excitations greater than 0.078688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7815 %
Double Excitation Contribution : 14.2185 %
||T1||/||T2|| : 2.4562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.733007 |
| 1 1 | 4 2 | 60 | | -0.515688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096824 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077480 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083922 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100838 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212408 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.185237
Printed all double excitations greater than 0.075415
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144828 3.940982
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.207192726103045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5352 %
Double Excitation Contribution : 15.4648 %
||T1||/||T2|| : 2.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.782187 |
| 1 1 | 2 2 | 58 | | -0.195098 |
| 1 1 | 3 2 | 59 | | -0.405584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097049 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.165787 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166288 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175325 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.183886
Printed all double excitations greater than 0.078651
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.192569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0694124569 1.8888090337
2 0.1341967049 3.6516780975
3 0.1848602743 5.0303039485
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.282608705918733
@@ 1 2 -105.217824457892050
@@ 1 3 -105.167160888541758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4559 %
Double Excitation Contribution (+/-): 0.0798 % / 0.4643 %
||T1||/||T2|| : 13.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | -0.362122 |
| 1 1 | 4 2 | 60 | | 0.684093 |
| 1 1 | 7 2 | 63 | | 0.511132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018957 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021286 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8811 %
Double Excitation Contribution (+/-): 0.0735 % / 3.0455 %
||T1||/||T2|| : 5.5734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.774630 |
| 1 1 | 2 2 | 58 | | -0.250175 |
| 1 1 | 3 2 | 59 | | -0.494122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054938 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.091119 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078844 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039326 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053299 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution (+/-): 0.0469 % / 4.8207 %
||T1||/||T2|| : 4.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.264824 |
| 1 1 | 2 2 | 58 | | 0.795794 |
| 1 1 | 4 2 | 60 | | 0.245206 |
| 1 1 | 6 2 | 62 | | -0.290839 |
| 1 1 | 7 2 | 63 | | 0.269673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.046171 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.045896 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.059946 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.122805 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.119669 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.048799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
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= 0.184860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069416 1.888912
2 0.134199 3.651751
3 0.184863 5.030377
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.167158196242880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4559 %
Double Excitation Contribution (+/-): 0.0798 % / 0.4643 %
||T1||/||T2|| : 13.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | -0.362135 |
| 1 1 | 4 2 | 60 | | 0.684090 |
| 1 1 | 7 2 | 63 | | 0.511128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018959 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021286 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8811 %
Double Excitation Contribution (+/-): 0.0735 % / 3.0454 %
||T1||/||T2|| : 5.5734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.774634 |
| 1 1 | 2 2 | 58 | | -0.250167 |
| 1 1 | 3 2 | 59 | | -0.494126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054938 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.091119 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078844 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039326 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053298 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution (+/-): 0.0469 % / 4.8207 %
||T1||/||T2|| : 4.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.264818 |
| 1 1 | 2 2 | 58 | | 0.795787 |
| 1 1 | 4 2 | 60 | | 0.245218 |
| 1 1 | 6 2 | 62 | | -0.290840 |
| 1 1 | 7 2 | 63 | | 0.269682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.046171 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.045896 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.059946 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.122805 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.119669 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.048799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
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= 0.134199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069457 1.890017
2 0.134278 3.653903
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.217742679275844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4571 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4632 %
||T1||/||T2|| : 13.5354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | -0.362144 |
| 1 1 | 4 2 | 60 | | 0.684089 |
| 1 1 | 7 2 | 63 | | 0.511095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018933 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021238 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8904 %
Double Excitation Contribution (+/-): 0.0731 % / 3.0365 %
||T1||/||T2|| : 5.5820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.774699 |
| 1 1 | 2 2 | 58 | | -0.250243 |
| 1 1 | 3 2 | 59 | | -0.494088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054818 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.090966 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078755 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039239 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053205 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035268
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.069457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069509 1.891428
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.282512467968431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.0795 % / 0.4618 %
||T1||/||T2|| : 13.5543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | -0.362193 |
| 1 1 | 4 2 | 60 | | 0.684121 |
| 1 1 | 7 2 | 63 | | 0.511061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018903 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021178 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014715
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.253283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1449509317 3.9443154948
2 0.2224031945 6.0518987746
3 0.2454423112 6.6788250315
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.207070231093951
@@ 2 2 -105.129617968337442
@@ 2 3 -105.106578851617172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5012 %
Double Excitation Contribution : 17.4988 %
||T1||/||T2|| : 2.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.763616 |
| 2 1 | 2 2 | 33 | | 0.470639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114740 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095431 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094392 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112769 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199908 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190634 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181660
Printed all double excitations greater than 0.083663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4043 %
Double Excitation Contribution : 17.5957 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.496139 |
| 2 1 | 2 2 | 33 | | 0.697594 |
| 2 1 | 3 2 | 34 | | 0.213956 |
| 2 1 | 4 2 | 35 | | -0.207942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180161 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121468 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120277 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.085049 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097423 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181554
Printed all double excitations greater than 0.083894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5614 %
Double Excitation Contribution : 16.4386 %
||T1||/||T2|| : 2.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.280063 |
| 2 1 | 3 2 | 34 | | 0.858547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100172 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104480 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118690 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217676 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209767 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.182824
Printed all double excitations greater than 0.081089
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= 0.245442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144967 3.944748
2 0.222418 6.052304
3 0.245457 6.679233
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.106563842949541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5012 %
Double Excitation Contribution : 17.4988 %
||T1||/||T2|| : 2.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.763624 |
| 2 1 | 2 2 | 33 | | 0.470628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114737 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095432 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094393 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112770 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199910 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190636 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181660
Printed all double excitations greater than 0.083663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4043 %
Double Excitation Contribution : 17.5957 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.496124 |
| 2 1 | 2 2 | 33 | | 0.697606 |
| 2 1 | 3 2 | 34 | | 0.213949 |
| 2 1 | 4 2 | 35 | | -0.207944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180164 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121465 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120273 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.085051 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097425 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181554
Printed all double excitations greater than 0.083894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5612 %
Double Excitation Contribution : 16.4388 %
||T1||/||T2|| : 2.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.280040 |
| 2 1 | 3 2 | 34 | | 0.858553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100173 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104481 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118691 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217678 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209769 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.182824
Printed all double excitations greater than 0.081089
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= 0.222418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145020 3.946186
2 0.222468 6.053657
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.129553367851742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5313 %
Double Excitation Contribution : 17.4687 %
||T1||/||T2|| : 2.1736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.763789 |
| 2 1 | 2 2 | 33 | | 0.470672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114645 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095291 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094309 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112609 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199746 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190491 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181693
Printed all double excitations greater than 0.083591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4341 %
Double Excitation Contribution : 17.5659 %
||T1||/||T2|| : 2.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.496173 |
| 2 1 | 2 2 | 33 | | 0.697757 |
| 2 1 | 3 2 | 34 | | 0.213981 |
| 2 1 | 4 2 | 35 | | -0.207995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180019 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121333 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120154 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.084983 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097297 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181586
Printed all double excitations greater than 0.083823
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145191 3.950839
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145190 3.950830
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 -105.206830820993503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6114 %
Double Excitation Contribution : 17.3886 %
||T1||/||T2|| : 2.1797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.764226 |
| 2 1 | 2 2 | 33 | | 0.470797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114376 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.094954 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094099 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112221 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199301 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190063 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.124776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.181782
Printed all double excitations greater than 0.083399
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.250304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387946215 3.7767937727
2 0.2164794652 5.8907059019
3 0.2434870903 6.6256207655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.213226541289671
@@ 2 2 -105.135541697589872
@@ 2 3 -105.108534072474569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2365 %
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
||T1||/||T2|| : 5.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.773693 |
| 2 1 | 2 2 | 33 | | 0.556642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053413 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043467 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091202 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088710 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7874 %
Double Excitation Contribution (+/-): 0.0477 % / 4.1649 %
||T1||/||T2|| : 4.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.567615 |
| 2 1 | 2 2 | 33 | | 0.686112 |
| 2 1 | 3 2 | 34 | | 0.276412 |
| 2 1 | 4 2 | 35 | | -0.280893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068906 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046466 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081858 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080381 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041569 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7595 %
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
||T1||/||T2|| : 4.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.346278 |
| 2 1 | 3 2 | 34 | | 0.897632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
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= 0.243487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138797 3.776852
2 0.216481 5.890755
3 0.243489 6.625674
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.108532121922124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2365 %
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
||T1||/||T2|| : 5.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.773700 |
| 2 1 | 2 2 | 33 | | 0.556634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053412 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043468 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091203 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088711 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7874 %
Double Excitation Contribution (+/-): 0.0477 % / 4.1648 %
||T1||/||T2|| : 4.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.567603 |
| 2 1 | 2 2 | 33 | | 0.686118 |
| 2 1 | 3 2 | 34 | | 0.276419 |
| 2 1 | 4 2 | 35 | | -0.280896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068907 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046465 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081856 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080379 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041570 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7595 %
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
||T1||/||T2|| : 4.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | -0.346276 |
| 2 1 | 3 2 | 34 | | 0.897632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
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= 0.216481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138845 3.778170
2 0.216532 5.892139
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.135489047775053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2432 %
Double Excitation Contribution (+/-): 0.0543 % / 3.7025 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.773677 |
| 2 1 | 2 2 | 33 | | 0.556714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053383 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043980 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043417 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052258 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091114 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088644 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7944 %
Double Excitation Contribution (+/-): 0.0475 % / 4.1581 %
||T1||/||T2|| : 4.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.567740 |
| 2 1 | 2 2 | 33 | | 0.686082 |
| 2 1 | 3 2 | 34 | | 0.276411 |
| 2 1 | 4 2 | 35 | | -0.280844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068861 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046398 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081786 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080333 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041513 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138978 3.781793
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138978 3.781792
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.213042853055384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2657 %
Double Excitation Contribution (+/-): 0.0541 % / 3.6802 %
||T1||/||T2|| : 5.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.773754 |
| 2 1 | 2 2 | 33 | | 0.556771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053228 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043785 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043297 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052018 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.090847 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088379 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038649
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.253283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1449509317 3.9443154948
2 0.2224031945 6.0518987746
3 0.2454423112 6.6788250315
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.207070231093937
@@ 3 2 -105.129617968337314
@@ 3 3 -105.106578851617130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5012 %
Double Excitation Contribution : 17.4988 %
||T1||/||T2|| : 2.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.763616 |
| 3 1 | 2 2 | 33 | | 0.470639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114740 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095431 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094392 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112769 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199908 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190634 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181660
Printed all double excitations greater than 0.083663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4043 %
Double Excitation Contribution : 17.5957 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.496139 |
| 3 1 | 2 2 | 33 | | 0.697594 |
| 3 1 | 3 2 | 34 | | 0.213956 |
| 3 1 | 4 2 | 35 | | -0.207942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180161 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121468 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120277 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.085049 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097423 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181554
Printed all double excitations greater than 0.083894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5614 %
Double Excitation Contribution : 16.4386 %
||T1||/||T2|| : 2.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.280063 |
| 3 1 | 3 2 | 34 | | 0.858547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100172 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104480 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118690 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217676 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209767 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.182824
Printed all double excitations greater than 0.081089
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= 0.245442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144967 3.944748
2 0.222418 6.052304
3 0.245457 6.679233
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.106563842949512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5012 %
Double Excitation Contribution : 17.4988 %
||T1||/||T2|| : 2.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.763624 |
| 3 1 | 2 2 | 33 | | 0.470628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114737 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095432 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094393 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112770 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199910 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190636 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181660
Printed all double excitations greater than 0.083663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4043 %
Double Excitation Contribution : 17.5957 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.496124 |
| 3 1 | 2 2 | 33 | | 0.697606 |
| 3 1 | 3 2 | 34 | | 0.213949 |
| 3 1 | 4 2 | 35 | | -0.207944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180164 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121465 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120273 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.085051 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097425 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181554
Printed all double excitations greater than 0.083894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5612 %
Double Excitation Contribution : 16.4388 %
||T1||/||T2|| : 2.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.280040 |
| 3 1 | 3 2 | 34 | | 0.858553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100173 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104481 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118691 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217678 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209769 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.182824
Printed all double excitations greater than 0.081089
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= 0.222418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145020 3.946186
2 0.222468 6.053657
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.129553367851614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5313 %
Double Excitation Contribution : 17.4687 %
||T1||/||T2|| : 2.1736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.763789 |
| 3 1 | 2 2 | 33 | | 0.470672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114645 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095291 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094309 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112609 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199746 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190491 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181693
Printed all double excitations greater than 0.083591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4341 %
Double Excitation Contribution : 17.5659 %
||T1||/||T2|| : 2.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.496173 |
| 3 1 | 2 2 | 33 | | 0.697757 |
| 3 1 | 3 2 | 34 | | 0.213981 |
| 3 1 | 4 2 | 35 | | -0.207995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180019 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121333 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120154 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.084983 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097297 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181586
Printed all double excitations greater than 0.083823
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145191 3.950839
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145190 3.950830
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 -105.206830820993503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6114 %
Double Excitation Contribution : 17.3886 %
||T1||/||T2|| : 2.1797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.764226 |
| 3 1 | 2 2 | 33 | | 0.470797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114376 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.094954 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094099 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112221 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199301 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190063 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.124776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.181782
Printed all double excitations greater than 0.083399
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.250304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387946215 3.7767937727
2 0.2164794652 5.8907059019
3 0.2434870903 6.6256207655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.213226541289671
@@ 3 2 -105.135541697589758
@@ 3 3 -105.108534072474527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2365 %
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
||T1||/||T2|| : 5.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.773693 |
| 3 1 | 2 2 | 33 | | 0.556642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053413 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043467 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091202 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088710 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7874 %
Double Excitation Contribution (+/-): 0.0477 % / 4.1649 %
||T1||/||T2|| : 4.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.567615 |
| 3 1 | 2 2 | 33 | | 0.686112 |
| 3 1 | 3 2 | 34 | | 0.276412 |
| 3 1 | 4 2 | 35 | | -0.280893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068906 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046466 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081858 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080381 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041569 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7595 %
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
||T1||/||T2|| : 4.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.346278 |
| 3 1 | 3 2 | 34 | | 0.897632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
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= 0.243487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138797 3.776852
2 0.216481 5.890755
3 0.243489 6.625674
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.108532121922082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2365 %
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
||T1||/||T2|| : 5.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.773700 |
| 3 1 | 2 2 | 33 | | 0.556634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053412 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043468 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091203 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088711 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7874 %
Double Excitation Contribution (+/-): 0.0477 % / 4.1648 %
||T1||/||T2|| : 4.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.567603 |
| 3 1 | 2 2 | 33 | | 0.686118 |
| 3 1 | 3 2 | 34 | | 0.276419 |
| 3 1 | 4 2 | 35 | | -0.280896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068907 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046465 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081856 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080379 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041570 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7595 %
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
||T1||/||T2|| : 4.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | -0.346276 |
| 3 1 | 3 2 | 34 | | 0.897632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
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= 0.216481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138845 3.778170
2 0.216532 5.892139
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.135489047774939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2432 %
Double Excitation Contribution (+/-): 0.0543 % / 3.7025 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.773677 |
| 3 1 | 2 2 | 33 | | 0.556714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053383 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043980 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043417 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052258 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091114 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088644 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7944 %
Double Excitation Contribution (+/-): 0.0475 % / 4.1581 %
||T1||/||T2|| : 4.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.567740 |
| 3 1 | 2 2 | 33 | | 0.686082 |
| 3 1 | 3 2 | 34 | | 0.276411 |
| 3 1 | 4 2 | 35 | | -0.280844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068861 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046398 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081786 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080333 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041513 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138978 3.781793
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138978 3.781792
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.213042853055384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2657 %
Double Excitation Contribution (+/-): 0.0541 % / 3.6802 %
||T1||/||T2|| : 5.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.773754 |
| 3 1 | 2 2 | 33 | | 0.556771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053228 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043785 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043297 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052018 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.090847 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088379 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038649
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.516112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446455184 6.6571431961
2 0.4542936040 12.3619578027
3 0.4869060432 13.2493874161
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.107375644430363
@@ 4 2 -104.897727558815831
@@ 4 3 -104.865115119602436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4630 %
Double Excitation Contribution : 16.5370 %
||T1||/||T2|| : 2.2466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.901199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109203 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107786 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129673 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228639 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218670 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.182716
Printed all double excitations greater than 0.081331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9388 %
Double Excitation Contribution : 83.0612 %
||T1||/||T2|| : 0.4516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.179353 |
| 4 1 | 2 2 | 18 | | -0.360939 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.194986 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.254944 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.254944 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.317630 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182848 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182848 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385350 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.355731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8793
Printed all single excitations greater than 0.082313
Printed all double excitations greater than 0.182276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7440 %
Double Excitation Contribution : 26.2560 %
||T1||/||T2|| : 1.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.222235 |
| 4 1 | 2 2 | 18 | | -0.817481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | 0.105452 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.116536 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.116536 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.123206 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.112266 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.105165 |
| 4 1 1 1 | 8 33 1 1 | 8 33 | 20972 | 0.103039 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.126030 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.221883 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.206819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.171749
Printed all double excitations greater than 0.102481
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= 0.486906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244713 6.658984
2 0.454751 12.374399
3 0.487042 13.253075
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= 0.487042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244713 6.658976
2 0.454749 12.374343
3 0.487041 13.253059
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.864980195459680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4944 %
Double Excitation Contribution : 16.5056 %
||T1||/||T2|| : 2.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.901373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109044 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107677 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129506 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228424 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218485 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.182751
Printed all double excitations greater than 0.081254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2236 %
Double Excitation Contribution : 82.7764 %
||T1||/||T2|| : 0.4562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.178583 |
| 4 1 | 2 2 | 18 | | -0.365098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.193718 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.253660 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.253660 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.316629 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182615 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182615 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385392 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.356115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8796
Printed all single excitations greater than 0.083003
Printed all double excitations greater than 0.181963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4922 %
Double Excitation Contribution : 26.5078 %
||T1||/||T2|| : 1.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.223380 |
| 4 1 | 2 2 | 18 | | -0.815688 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | 0.105681 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.117191 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.117191 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.103439 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.125592 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.114696 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.104938 |
| 4 1 1 1 | 8 33 1 1 | 8 33 | 20972 | 0.103029 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.125769 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.221929 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.206834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.171455
Printed all double excitations greater than 0.102971
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= 0.454749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244785 6.660945
2 0.455239 12.387678
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= 0.455239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244784 6.660918
2 0.455232 12.387480
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.896789651690710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5310 %
Double Excitation Contribution : 16.4690 %
||T1||/||T2|| : 2.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.901575 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.108829 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107560 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129259 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228198 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218258 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.182791
Printed all double excitations greater than 0.081164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5367 %
Double Excitation Contribution : 82.4633 %
||T1||/||T2|| : 0.4612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.177842 |
| 4 1 | 2 2 | 18 | | -0.369649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.192349 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.252243 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.252243 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.315399 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182232 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182232 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385582 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.356597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8799
Printed all single excitations greater than 0.083754
Printed all double excitations greater than 0.181619
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245236 6.673218
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245235 6.673196
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.106785726499311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7430 %
Double Excitation Contribution : 16.2570 %
||T1||/||T2|| : 2.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.902751 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.107705 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.106877 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.127991 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.226823 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.216939 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.089959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.183022
Printed all double excitations greater than 0.080640
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.523769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446822827 6.6581436045
2 0.4741412090 12.9020386078
3 0.4923664889 13.3979737011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.107338880098837
@@ 4 2 -104.877879953822401
@@ 4 3 -104.859654673935168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4777 %
Double Excitation Contribution (+/-): 0.0544 % / 4.4679 %
||T1||/||T2|| : 4.5948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057256 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056623 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067824 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119640 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115535 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7134 %
Double Excitation Contribution (+/-): 0.1801 % / 18.1065 %
||T1||/||T2|| : 2.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.217791 |
| 4 1 | 2 2 | 18 | | -0.869188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.093899 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.255565 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.243660 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.094541 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.088205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.180791
Printed all double excitations greater than 0.085526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2311 %
Double Excitation Contribution (+/-): 0.2127 % / 21.5562 %
||T1||/||T2|| : 1.8957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.471807 |
| 4 1 | 2 2 | 18 | | -0.697057 |
| 4 1 | 3 2 | 19 | | 0.257668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.241252 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.225067 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.099167 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.139383 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.121777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.176897
Printed all double excitations greater than 0.093314
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= 0.492366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244748 6.659926
2 0.474344 12.907568
3 0.492606 13.404487
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= 0.492606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244748 6.659918
2 0.474343 12.907534
3 0.492604 13.404446
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.859416803080549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4896 %
Double Excitation Contribution (+/-): 0.0542 % / 4.4562 %
||T1||/||T2|| : 4.6012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057150 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056547 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067711 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119482 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115390 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0841 %
Double Excitation Contribution (+/-): 0.1772 % / 17.7387 %
||T1||/||T2|| : 2.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.212779 |
| 4 1 | 2 2 | 18 | | -0.872491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.092838 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.252622 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.241059 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.093365 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.087404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.181201
Printed all double excitations greater than 0.084654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8593 %
Double Excitation Contribution (+/-): 0.2154 % / 21.9253 %
||T1||/||T2|| : 1.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.474750 |
| 4 1 | 2 2 | 18 | | -0.691528 |
| 4 1 | 3 2 | 19 | | 0.260157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.244009 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.227897 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.100198 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.139339 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.121707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.176476
Printed all double excitations greater than 0.094108
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= 0.474343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244770 6.660531
2 0.474457 12.910637
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= 0.474457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244770 6.660530
2 0.474457 12.910629
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.877564274149833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4947 %
Double Excitation Contribution (+/-): 0.0542 % / 4.4510 %
||T1||/||T2|| : 4.6039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963368 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057132 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056514 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067689 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119392 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115309 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2957 %
Double Excitation Contribution (+/-): 0.1755 % / 17.5288 %
||T1||/||T2|| : 2.1560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.209914 |
| 4 1 | 2 2 | 18 | | -0.874372 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.092245 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.250928 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.239525 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.092692 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.086932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.181434
Printed all double excitations greater than 0.084153
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245233 6.673130
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245233 6.673127
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.106788260300902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5763 %
Double Excitation Contribution (+/-): 0.0532 % / 4.3705 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.056280 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.055994 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.066712 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.118360 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.114363 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042065
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.0533742769
Total MP2 energy: -105.3313294395
Total CC2 energy: -105.3383748571
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1544919 | 4.20394 | 33907.043 | 93.07 |
| ^1A1 | 2 | 0.1728792 | 4.70428 | 37942.589 | 94.85 |
| ^1A1 | 3 | 0.2004797 | 5.45533 | 44000.206 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0680859 | 1.85271 | 14943.125 | 99.64 |
| ^3A1 | 2 | 0.1413496 | 3.84632 | 31022.662 | 98.81 |
| ^3A1 | 3 | 0.1971071 | 5.36356 | 43260.012 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1574455 | 4.28431 | 34555.290 | 92.55 |
| ^1B1 | 2 | 0.2339394 | 6.36582 | 51343.768 | 92.47 |
| ^1B1 | 3 | 0.2576680 | 7.01150 | 56551.583 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1489306 | 4.05261 | 32686.479 | 98.69 |
| ^3B1 | 2 | 0.2249025 | 6.11991 | 49360.404 | 98.16 |
| ^3B1 | 3 | 0.2554750 | 6.95183 | 56070.284 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1574455 | 4.28431 | 34555.290 | 92.55 |
| ^1B2 | 2 | 0.2339394 | 6.36582 | 51343.768 | 92.47 |
| ^1B2 | 3 | 0.2576680 | 7.01150 | 56551.583 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1489306 | 4.05261 | 32686.479 | 98.69 |
| ^3B2 | 2 | 0.2249025 | 6.11991 | 49360.404 | 98.16 |
| ^3B2 | 3 | 0.2554750 | 6.95183 | 56070.284 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2567386 | 6.98621 | 56347.609 | 93.08 |
| ^1A2 | 2 | 0.4930114 | 13.41552 | 108203.489 | 93.99 |
| ^1A2 | 3 | 0.5374004 | 14.62341 | 117945.745 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2583402 | 7.02980 | 56699.127 | 98.49 |
| ^3A2 | 2 | 0.4930322 | 13.41609 | 108208.067 | 98.68 |
| ^3A2 | 3 | 0.5404208 | 14.70560 | 118608.661 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1838829993
2 ^1A1 -105.1654956984
3 ^1A1 -105.1378951641
1 ^3A1 -105.2702889702
2 ^3A1 -105.1970252087
3 ^3A1 -105.1412677354
1 ^1B1 -105.1809293714
2 ^1B1 -105.1044354328
3 ^1B1 -105.0807068855
1 ^3B1 -105.1894442980
2 ^3B1 -105.1134723074
3 ^3B1 -105.0828998432
1 ^1B2 -105.1809293714
2 ^1B2 -105.1044354328
3 ^1B2 -105.0807068855
1 ^3B2 -105.1894442980
2 ^3B2 -105.1134723074
3 ^3B2 -105.0828998432
1 ^1A2 -105.0816362595
2 ^1A2 -104.8453634792
3 ^1A2 -104.8009744973
1 ^3A2 -105.0800346246
2 ^3A2 -104.8453426231
3 ^3A2 -104.7979540269
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.3383748571
Total CCSD energy: -105.3419723158
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1530546 | 4.16483 | 33591.600 | 88.69 |
| ^1A1 | 2 | 0.1714336 | 4.66494 | 37625.320 | 89.93 |
| ^1A1 | 3 | 0.1990655 | 5.41685 | 43689.822 | 90.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0681981 | 1.85576 | 14967.752 | 99.55 |
| ^3A1 | 2 | 0.1392575 | 3.78939 | 30563.485 | 97.88 |
| ^3A1 | 3 | 0.1925685 | 5.24006 | 42263.901 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1534111 | 4.17453 | 33669.850 | 87.09 |
| ^1B1 | 2 | 0.2306180 | 6.27544 | 50614.808 | 87.07 |
| ^1B1 | 3 | 0.2532830 | 6.89218 | 55589.195 | 87.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1448526 | 3.94164 | 31791.462 | 97.44 |
| ^3B1 | 2 | 0.2231980 | 6.07353 | 48986.302 | 97.03 |
| ^3B1 | 3 | 0.2503040 | 6.81112 | 54935.373 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1534111 | 4.17453 | 33669.850 | 87.09 |
| ^1B2 | 2 | 0.2306180 | 6.27544 | 50614.808 | 87.07 |
| ^1B2 | 3 | 0.2532830 | 6.89218 | 55589.195 | 87.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1448526 | 3.94164 | 31791.462 | 97.44 |
| ^3B2 | 2 | 0.2231980 | 6.07353 | 48986.302 | 97.03 |
| ^3B2 | 3 | 0.2503040 | 6.81112 | 54935.373 | 97.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2528984 | 6.88172 | 55504.786 | 87.96 |
| ^1A2 | 2 | 0.4845054 | 13.18406 | 106336.634 | 75.66 |
| ^1A2 | 3 | 0.5161118 | 14.04412 | 113273.437 | 20.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2522378 | 6.86374 | 55359.803 | 96.91 |
| ^3A2 | 2 | 0.4866292 | 13.24185 | 106802.753 | 96.12 |
| ^3A2 | 3 | 0.5237685 | 14.25247 | 114953.903 | 82.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.1889177210
2 ^1A1 -105.1705387435
3 ^1A1 -105.1429068375
1 ^3A1 -105.2737742170
2 ^3A1 -105.2027148304
3 ^3A1 -105.1494038097
1 ^1B1 -105.1885611914
2 ^1B1 -105.1113542777
3 ^1B1 -105.0886893034
1 ^3B1 -105.1971197560
2 ^3B1 -105.1187743012
3 ^3B1 -105.0916683385
1 ^1B2 -105.1885611914
2 ^1B2 -105.1113542777
3 ^1B2 -105.0886893034
1 ^3B2 -105.1971197560
2 ^3B2 -105.1187743012
3 ^3B2 -105.0916683385
1 ^1A2 -105.0890738990
2 ^1A2 -104.8574669575
3 ^1A2 -104.8258605572
1 ^3A2 -105.0897344919
2 ^3A2 -104.8553431621
3 ^3A2 -104.8182037924
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.3419723158
Total CC3 energy: -105.3520211628
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1448284 | 3.94098 | 31786.167 | 84.54 |
| ^1A1 | 2 | 0.1623771 | 4.41851 | 35637.650 | 85.78 |
| ^1A1 | 3 | 0.1930029 | 5.25188 | 42359.233 | 87.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0695087 | 1.89143 | 15255.395 | 99.46 |
| ^3A1 | 2 | 0.1342785 | 3.65390 | 29470.720 | 96.89 |
| ^3A1 | 3 | 0.1848630 | 5.03038 | 40572.731 | 95.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1451903 | 3.95083 | 31865.596 | 82.61 |
| ^1B1 | 2 | 0.2224678 | 6.05366 | 48826.037 | 82.43 |
| ^1B1 | 3 | 0.2454573 | 6.67923 | 53871.654 | 83.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1389783 | 3.78179 | 30502.213 | 96.27 |
| ^3B1 | 2 | 0.2165321 | 5.89214 | 47523.306 | 95.79 |
| ^3B1 | 3 | 0.2434890 | 6.62567 | 53439.667 | 95.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1451903 | 3.95083 | 31865.596 | 82.61 |
| ^1B2 | 2 | 0.2224678 | 6.05366 | 48826.037 | 82.43 |
| ^1B2 | 3 | 0.2454573 | 6.67923 | 53871.654 | 83.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1389783 | 3.78179 | 30502.213 | 96.27 |
| ^3B2 | 2 | 0.2165321 | 5.89214 | 47523.306 | 95.79 |
| ^3B2 | 3 | 0.2434890 | 6.62567 | 53439.667 | 95.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2452354 | 6.67320 | 53822.956 | 83.74 |
| ^1A2 | 2 | 0.4552315 | 12.38748 | 99911.767 | 17.54 |
| ^1A2 | 3 | 0.4870410 | 13.25306 | 106893.136 | 73.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2452329 | 6.67313 | 53822.400 | 95.58 |
| ^3A2 | 2 | 0.4744569 | 12.91063 | 104131.250 | 82.30 |
| ^3A2 | 3 | 0.4926044 | 13.40445 | 108114.159 | 77.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2071927261
2 ^1A1 -105.1896440808
3 ^1A1 -105.1590182966
1 ^3A1 -105.2825124680
2 ^3A1 -105.2177426793
3 ^3A1 -105.1671581962
1 ^1B1 -105.2068308210
2 ^1B1 -105.1295533679
3 ^1B1 -105.1065638429
1 ^3B1 -105.2130428531
2 ^3B1 -105.1354890478
3 ^3B1 -105.1085321219
1 ^1B2 -105.2068308210
2 ^1B2 -105.1295533679
3 ^1B2 -105.1065638429
1 ^3B2 -105.2130428531
2 ^3B2 -105.1354890478
3 ^3B2 -105.1085321219
1 ^1A2 -105.1067857265
2 ^1A2 -104.8967896517
3 ^1A2 -104.8649801955
1 ^3A2 -105.1067882603
2 ^3A2 -104.8775642741
3 ^3A2 -104.8594168031
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25664.480 6461.126
Date and time (Linux) : Wed Jan 22 22:50:20 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 7 minutes 53 seconds
Total wall time used in DALTON: 1 hour 47 minutes 45 seconds
Date and time (Linux) : Wed Jan 22 22:50:20 2020
Host name : nazare087.cluster
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