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BSE-PES/Data/diatomics/LIF/QZ/lif_lif-11.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) : Thu Jan 23 07:31:28 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
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
*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 1.100
*******************************************************************
*********** 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 0.29666658 Isotope 1
3 : 0.00000000 0.00000000 -0.80333342 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 -0.8033334182
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.736124 0.000000 1.000000 0.000000
IC 1.736124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 291096.19 MHz ( 9.709924 cm-1)
@ Nuclear repulsion energy : 24.545454545455 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 0.25999898 0.66085145 2.20436317
Time used in DERHAM is 0.11 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 4.09 seconds
Total CPU time used in HERMIT: 4.38 seconds
Total wall time used in HERMIT: 1.11 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
-26.401742 -3.237218 -1.210210 -0.357894 -0.176095
-0.106042
Huckel EWMO eigenvalues for symmetry : 2
-0.748369 -0.111631
Huckel EWMO eigenvalues for symmetry : 3
-0.748369 -0.111631
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:31:29 2020
Host name : nazare013.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
-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 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -102.791735178 7.16D+00 -1.03D+02 4 1 1 0
Virial theorem: -V/T = 1.882021
@ MULPOP Li 1.02; F -1.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.106043868 1.66D+00 -1.31D+00 4 1 1 0
Virial theorem: -V/T = 1.948421
@ MULPOP Li -0.73; F 0.73;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.297955418 5.17D-01 -1.92D-01 4 1 1 0
Virial theorem: -V/T = 1.944957
@ MULPOP Li -1.46; F 1.46;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.399824209 7.19D-01 -1.02D-01 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.966328
@ MULPOP Li -1.85; F 1.85;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.547501953 4.09D-01 -1.48D-01 4 1 1 0
Virial theorem: -V/T = 1.958745
@ MULPOP Li -1.87; F 1.87;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -104.600765539 3.11D-01 -5.33D-02 4 1 1 0
Virial theorem: -V/T = 1.961997
@ MULPOP Li -1.87; F 1.87;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -104.643429891 2.74D-01 -4.27D-02 4 1 1 0
Virial theorem: -V/T = 1.954505
@ MULPOP Li -1.81; F 1.81;
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 8 -104.649712058 7.89D-02 -6.28D-03 4 1 1 0
Virial theorem: -V/T = 1.956691
@ MULPOP Li -1.85; F 1.85;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -104.651234010 2.47D-02 -1.52D-03 4 1 1 0
Virial theorem: -V/T = 1.956933
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 10 -104.651349029 8.00D-03 -1.15D-04 4 1 1 0
Virial theorem: -V/T = 1.956284
@ MULPOP Li -1.85; F 1.85;
-----------------------------------------------------------------------------
@ 11 -104.651354591 1.71D-03 -5.56D-06 4 1 1 0
Virial theorem: -V/T = 1.956379
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 12 -104.651354911 2.06D-04 -3.20D-07 4 1 1 0
Virial theorem: -V/T = 1.956392
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 13 -104.651354917 1.88D-05 -6.31D-09 4 1 1 0
Virial theorem: -V/T = 1.956393
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 14 -104.651354917 2.23D-06 -8.24D-11 4 1 1 0
Virial theorem: -V/T = 1.956393
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 15 -104.651354917 3.36D-07 -1.11D-12 4 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -104.651354917448 3.36D-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 -26.91173276 -3.91229842 -1.67768065 -0.25237178 0.01518155
0.04562008 0.08998243 0.13740170 0.16921393 0.17648721
0.26614690 0.29656305 0.39992293 0.43795259 0.47113295
0.49861174 0.56376785 0.65112272 0.81469419 0.92170690
0.92326045 1.14491946 1.15116454 1.24377867
2 B1 -1.28910806 0.03123290 0.10675322 0.17119438 0.30096743
0.42894008 0.48507565 0.49421099 0.65610863 0.92013378
1.05420318 1.21666934 1.24649164 1.33302181 1.34282530
1.71652614 2.19028824 2.44347143 3.64393565 4.10242085
4.47031090
3 B2 -1.28910806 0.03123290 0.10675322 0.17119438 0.30096743
0.42894008 0.48507565 0.49421099 0.65610863 0.92013378
1.05420318 1.21666934 1.24649164 1.33302181 1.34282530
1.71652614 2.19028824 2.44347143 3.64393565 4.10242085
4.47031090
4 A2 0.16921393 0.43795259 0.49861174 0.92326045 1.14491946
1.24377867 1.32965074 1.80690970 2.51309071 4.55506460
5.79209387 11.17036026 11.48320027 14.57705299 15.06684136
31.38729689
E(LUMO) : 0.01518155 au (symmetry 1)
- E(HOMO) : -0.25237178 au (symmetry 1)
------------------------------------------
gap : 0.26755333 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.921 1.016
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.651354917448
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -129.196809462903
@ Final gradient norm: 0.000000336162
Date and time (Linux) : Thu Jan 23 07:31:30 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 0.0098 -1.1616 -0.0885 0.0268 -0.0030 0.0687 -0.1135
2 Li :s 0.0200 -0.3789 0.3870 0.1018 0.0211 0.1656 -0.2703
3 Li :s -0.0116 -1.2825 -0.0789 -0.1478 -13.8253 26.2233 -21.7418
4 Li :s -0.0027 -1.1709 -0.0879 -0.1879 30.0395 -45.6202 56.5307
5 Li :s 0.0000 0.0373 0.0031 -0.0821 -3.5354 5.0919 -4.1755
6 Li :pz -0.0083 -0.3511 0.0152 0.4229 -0.0593 0.0600 0.1684
7 Li :pz 0.0060 0.1582 0.0072 0.0922 1.7381 1.0329 6.3746
8 Li :pz 0.0001 0.0014 -0.0014 0.0017 0.4000 0.5837 2.6994
9 Li :pz -0.0000 -0.0003 0.0003 -0.0027 -0.8867 -0.9371 -1.4226
10 Li :dxx -0.0002 0.0820 -0.0203 -0.0307 -0.0450 -0.0107 -0.2187
11 Li :dyy -0.0002 0.0820 -0.0203 -0.0307 -0.0450 -0.0107 -0.2187
12 Li :dzz -0.0019 0.0171 -0.0001 0.0373 0.0308 0.0903 0.3942
13 Li :dxx 0.0027 0.3239 0.0243 -0.0425 -0.6517 0.0602 -1.7181
14 Li :dyy 0.0027 0.3239 0.0243 -0.0425 -0.6517 0.0602 -1.7181
15 Li :dzz 0.0030 0.3689 0.0331 -0.0613 -0.4846 0.2111 -2.4901
16 Li :dxx 0.0005 0.1829 0.0132 -0.0287 -3.3310 5.0134 -6.7331
17 Li :dyy 0.0005 0.1829 0.0132 -0.0287 -3.3310 5.0134 -6.7331
18 Li :dzz 0.0005 0.1801 0.0134 -0.0328 -3.4481 4.8997 -6.4498
19 Li :fxxz -0.0008 -0.0204 -0.0060 0.0120 -0.1193 -0.0298 -0.3400
20 Li :fyyz -0.0008 -0.0204 -0.0060 0.0120 -0.1193 -0.0298 -0.3400
21 Li :fzzz -0.0013 -0.0351 0.0025 0.0243 -0.0961 0.0210 -0.2481
22 Li :fxxz -0.0004 -0.0105 0.0013 -0.0011 -0.1729 -0.1277 -0.6920
23 Li :fyyz -0.0004 -0.0105 0.0013 -0.0011 -0.1729 -0.1277 -0.6920
24 Li :fzzz -0.0004 -0.0087 0.0012 -0.0046 -0.1836 -0.1219 -0.6781
25 Li :g500 -0.0001 -0.0039 -0.0007 -0.0012 0.0111 -0.0007 0.0004
26 Li :g500 -0.0002 -0.0079 -0.0014 -0.0024 0.0221 -0.0013 0.0007
27 Li :g500 -0.0003 -0.0127 -0.0026 0.0019 0.0126 0.0006 0.0902
28 Li :g500 -0.0001 -0.0039 -0.0007 -0.0012 0.0111 -0.0007 0.0004
29 Li :g500 -0.0003 -0.0127 -0.0026 0.0019 0.0126 0.0006 0.0902
30 Li :g500 -0.0003 -0.0117 -0.0005 0.0049 0.0021 0.0099 0.1003
31 F :s -1.0016 0.0119 -0.0007 0.0050 -0.0021 -0.0016 -0.0073
32 F :s -0.0094 -0.4758 0.8664 0.3188 -0.0087 0.0659 -0.0815
33 F :s -0.0019 -0.0457 0.0091 0.0301 0.0114 0.0525 0.0793
34 F :s 0.0086 0.4125 0.0476 -0.0945 -0.2370 0.1107 -0.5055
35 F :s 0.0197 0.7369 0.2052 -0.3774 -1.0377 -1.2719 -5.8472
36 F :pz 0.0244 0.3942 0.4922 -0.3335 0.1010 -0.0685 -0.0996
37 F :pz -0.0130 -0.0018 0.0022 -0.0260 -0.0410 0.0449 -0.1281
38 F :pz -0.0149 -0.3846 -0.1950 0.1388 0.1908 -0.2212 0.6722
39 F :pz -0.0053 -0.1472 -0.1763 -0.0057 0.0942 -0.3129 0.3189
43 F :dxx -0.0014 0.0162 0.0056 -0.0032 0.0024 0.0035 0.0044
44 F :dyy -0.0014 0.0162 0.0056 -0.0032 0.0024 0.0035 0.0044
45 F :dzz 0.0026 -0.0607 -0.0091 0.0249 -0.0054 0.0079 0.0079
46 F :dxx -0.0006 -0.0001 -0.0016 0.0005 -0.0242 0.0530 0.0108
47 F :dyy -0.0006 -0.0001 -0.0016 0.0005 -0.0242 0.0530 0.0108
48 F :dzz 0.0004 0.0472 0.0003 -0.0275 -0.0231 0.0606 -0.0096
52 F :fxxz 0.0004 0.0136 0.0086 -0.0094 -0.0150 0.0193 -0.0481
53 F :fyyz 0.0004 0.0136 0.0086 -0.0094 -0.0150 0.0193 -0.0481
54 F :fzzz 0.0000 0.0104 0.0097 -0.0065 -0.0150 0.0186 -0.0453
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1671 0.0000 0.2502 -0.1370 0.0131 -0.0500 -0.0000
2 Li :s 0.4828 0.0000 0.4772 -0.4672 0.5121 0.0269 -0.0000
3 Li :s -42.6320 -0.0000 37.8070 -41.2213 8.7419 -58.5070 0.0000
4 Li :s 73.7533 -0.0000 -63.2455 103.8738 22.4498 93.2157 0.0000
5 Li :s -5.3593 0.0000 4.2560 -5.2860 -0.7174 -4.5545 -0.0000
6 Li :pz 0.2619 -0.0000 -0.0926 -0.1591 0.3838 0.0211 0.0000
7 Li :pz -0.6396 -0.0000 1.8909 10.5971 13.9735 -8.4634 0.0000
8 Li :pz -0.9421 -0.0000 1.3284 2.3237 3.1677 -1.9378 0.0000
9 Li :pz 0.4490 0.0000 -0.5222 -0.6374 -0.8491 0.4926 -0.0000
10 Li :dxx -0.0018 -0.3932 0.1223 -0.3825 -0.6931 -0.5354 0.7645
11 Li :dyy -0.0018 0.3932 0.1223 -0.3825 -0.6931 -0.5354 -0.7645
12 Li :dzz -0.4490 -0.0000 -0.1469 0.0567 1.2878 -1.1966 0.0000
13 Li :dxx -0.7051 1.7890 -0.6588 -3.3508 -2.0849 2.2594 -3.5300
14 Li :dyy -0.7051 -1.7890 -0.6588 -3.3508 -2.0849 2.2594 3.5300
15 Li :dzz 0.9993 0.0000 1.5338 -2.2645 -6.2160 0.8699 -0.0000
16 Li :dxx -8.1297 -0.8925 7.6345 -12.8485 -3.6165 -11.7430 0.7920
17 Li :dyy -8.1297 0.8925 7.6345 -12.8485 -3.6165 -11.7430 -0.7920
18 Li :dzz -8.9698 0.0000 6.5540 -13.4175 -2.6434 -11.2844 -0.0000
19 Li :fxxz -0.0634 0.0199 -0.1160 -0.6538 -0.7147 0.1394 0.0898
20 Li :fyyz -0.0634 -0.0199 -0.1160 -0.6538 -0.7147 0.1394 -0.0898
21 Li :fzzz -0.1002 -0.0000 -0.0241 -0.5286 -0.4277 -0.1455 0.0000
22 Li :fxxz 0.1819 -0.0491 -0.1943 -1.1493 -1.5085 1.2044 -0.3115
23 Li :fyyz 0.1819 0.0491 -0.1943 -1.1493 -1.5085 1.2044 0.3115
24 Li :fzzz 0.0779 0.0000 -0.2543 -1.1521 -1.5795 0.7690 -0.0000
25 Li :g500 0.0368 -0.1379 0.0540 0.0234 -0.0797 -0.1321 0.2614
26 Li :g500 0.0735 -0.0000 0.1081 0.0468 -0.1594 -0.2643 0.0000
27 Li :g500 -0.0870 -0.1371 -0.0497 -0.0051 0.2367 -0.2983 0.2554
28 Li :g500 0.0368 0.1379 0.0540 0.0234 -0.0797 -0.1321 -0.2614
29 Li :g500 -0.0870 0.1371 -0.0497 -0.0051 0.2367 -0.2983 -0.2554
30 Li :g500 -0.1405 -0.0000 -0.0950 -0.0209 0.3456 -0.2438 0.0000
31 F :s 0.0045 -0.0000 -0.0086 -0.0157 -0.0046 0.0192 0.0000
32 F :s 0.1633 -0.0000 -0.1019 -0.0921 0.1854 -0.0851 -0.0000
33 F :s -0.0517 0.0000 0.0869 0.1404 0.1306 -0.3939 0.0000
34 F :s -0.7296 -0.0000 -0.0898 -1.0993 -0.6817 -1.2754 0.0000
35 F :s 2.4932 0.0000 -1.3624 -8.6046 -12.4883 10.7147 -0.0000
36 F :pz -0.2604 -0.0000 -0.0228 0.4678 -0.2957 -0.0161 0.0000
37 F :pz -0.0866 0.0000 0.1042 -0.2416 -0.1329 -0.1354 -0.0000
38 F :pz 0.3689 -0.0000 -0.5337 1.2344 0.6713 0.7047 0.0000
39 F :pz 0.4258 -0.0000 -0.3718 1.1264 -0.2163 3.1112 0.0000
43 F :dxx -0.0042 -0.0027 0.0082 0.0106 0.0167 -0.0248 -0.0054
44 F :dyy -0.0042 0.0027 0.0082 0.0106 0.0167 -0.0248 0.0054
45 F :dzz 0.0016 -0.0000 0.0025 -0.0035 -0.0011 -0.0482 0.0000
46 F :dxx -0.1562 -0.0164 0.0435 -0.0449 0.0606 -0.4621 -0.0447
47 F :dyy -0.1562 0.0164 0.0435 -0.0449 0.0606 -0.4621 0.0447
48 F :dzz -0.1769 -0.0000 0.0962 -0.0348 -0.0166 -0.5638 0.0000
52 F :fxxz -0.0324 0.0016 0.0452 -0.0906 -0.0453 -0.0573 0.0034
53 F :fyyz -0.0324 -0.0016 0.0452 -0.0906 -0.0453 -0.0573 -0.0034
54 F :fzzz -0.0317 0.0000 0.0391 -0.0895 -0.0370 -0.0485 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2654 0.0120 0.0131 -0.0657 0.0245 0.1567 -0.1360
2 Li :px 0.4061 1.9045 5.8300 -0.3210 15.0158 2.9622 -9.0644
3 Li :px 0.0121 0.7189 2.8330 -0.3918 3.8776 0.6470 -0.5687
4 Li :px -0.0024 -1.3244 -1.4634 0.1682 -1.1012 -0.1690 0.0965
5 Li :dxz -0.0641 0.2268 0.9636 0.7363 2.2990 1.9625 -1.9540
6 Li :dxz 0.0147 0.2522 -0.8307 -3.6346 -0.5957 -6.8876 4.9397
7 Li :dxz -0.0021 -0.1476 0.4080 1.7429 -0.0257 1.5409 -0.8829
8 Li :fxxx -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
9 Li :fxyy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
10 Li :fxzz -0.0528 0.0304 0.0788 0.0041 0.2551 0.1712 0.0660
11 Li :fxxx -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
12 Li :fxyy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
13 Li :fxzz -0.0285 -0.1840 -0.5098 0.1273 -1.3848 -0.7691 -0.1574
14 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
15 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
16 Li :g500 -0.0043 0.0279 0.2125 0.2926 0.4473 0.5645 -0.6765
17 F :px -1.0488 0.0540 -0.1698 0.0356 0.1975 0.0433 0.0130
18 F :px -0.0708 0.0664 0.1154 -0.1150 0.3595 0.2450 0.4512
19 F :px 0.2719 -0.2734 -0.5450 0.4618 -1.5228 -1.1232 -1.8270
20 F :px 0.2177 -1.0393 -3.1733 -0.1694 -8.6179 -1.1786 6.3621
22 F :dxz 0.0329 -0.0012 0.0057 0.0006 -0.0017 -0.0190 0.0043
23 F :dxz 0.0077 0.0248 0.0624 -0.0244 0.1722 -0.0472 -0.0486
27 F :fxxx -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
28 F :fxyy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
29 F :fxzz -0.0299 0.0217 0.0376 -0.0389 0.1128 0.1047 0.1878
Orbital 8 9 10 11
1 Li :px -0.0000 0.3017 0.3749 -0.2926
2 Li :px 0.0000 33.5112 -29.2977 -15.6010
3 Li :px 0.0000 3.2396 -1.7368 0.1049
4 Li :px -0.0000 -0.7078 0.3431 -0.0764
5 Li :dxz 0.0000 3.4760 -6.3340 -1.3008
6 Li :dxz 0.0000 3.1065 10.1534 -0.9936
7 Li :dxz -0.0000 -0.5967 -1.2723 0.1567
8 Li :fxxx -0.0813 -1.1561 1.0220 0.3283
9 Li :fxyy 0.2438 -1.1561 1.0220 0.3283
10 Li :fxzz -0.0000 0.3747 -0.5554 0.4725
11 Li :fxxx 0.2625 -3.1790 2.5234 1.2146
12 Li :fxyy -0.7874 -3.1790 2.5234 1.2146
13 Li :fxzz -0.0000 -2.6446 2.1714 0.2882
14 Li :g500 0.0067 0.2531 -1.3912 -0.4086
15 Li :g500 -0.0201 0.2531 -1.3912 -0.4086
16 Li :g500 0.0000 0.5245 -1.6430 -0.1690
17 F :px 0.0000 -0.4652 0.1018 -0.2682
18 F :px 0.0000 0.5853 -0.4176 0.7974
19 F :px -0.0000 -2.6783 1.9432 -3.4689
20 F :px -0.0000 -17.2062 15.7846 11.0101
21 F :dxz -0.0000 -0.0056 -0.0088 0.0161
22 F :dxz 0.0000 0.0094 -0.0323 0.0033
23 F :dxz 0.0000 0.3398 -0.3221 -0.3426
24 F :fxxx -0.0005 -0.0006 -0.0011 0.0122
25 F :fxyy 0.0016 -0.0006 -0.0011 0.0122
27 F :fxxx 0.0034 0.1848 -0.1420 0.3405
28 F :fxyy -0.0102 0.1848 -0.1420 0.3405
29 F :fxzz 0.0000 0.1756 -0.1272 0.3645
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2654 0.0120 0.0131 -0.0657 0.0245 0.1567 -0.1360
2 Li :py 0.4061 1.9045 5.8300 -0.3210 15.0158 2.9622 -9.0644
3 Li :py 0.0121 0.7189 2.8330 -0.3918 3.8776 0.6470 -0.5687
4 Li :py -0.0024 -1.3244 -1.4634 0.1682 -1.1012 -0.1690 0.0965
5 Li :dyz -0.0641 0.2268 0.9636 0.7363 2.2990 1.9625 -1.9540
6 Li :dyz 0.0147 0.2522 -0.8307 -3.6346 -0.5957 -6.8876 4.9397
7 Li :dyz -0.0021 -0.1476 0.4080 1.7429 -0.0257 1.5409 -0.8829
8 Li :fxxy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
9 Li :fyyy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
10 Li :fyzz -0.0528 0.0304 0.0788 0.0041 0.2551 0.1712 0.0660
11 Li :fxxy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
12 Li :fyyy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
13 Li :fyzz -0.0285 -0.1840 -0.5098 0.1273 -1.3848 -0.7691 -0.1574
14 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
15 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
16 Li :g500 -0.0043 0.0279 0.2125 0.2926 0.4473 0.5645 -0.6765
17 F :py -1.0488 0.0540 -0.1698 0.0356 0.1975 0.0433 0.0130
18 F :py -0.0708 0.0664 0.1154 -0.1150 0.3595 0.2450 0.4512
19 F :py 0.2719 -0.2734 -0.5450 0.4618 -1.5228 -1.1232 -1.8270
20 F :py 0.2177 -1.0393 -3.1733 -0.1694 -8.6179 -1.1786 6.3621
22 F :dyz 0.0329 -0.0012 0.0057 0.0006 -0.0017 -0.0190 0.0043
23 F :dyz 0.0077 0.0248 0.0624 -0.0244 0.1722 -0.0472 -0.0486
27 F :fxxy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
28 F :fyyy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
29 F :fyzz -0.0299 0.0217 0.0376 -0.0389 0.1128 0.1047 0.1878
Orbital 8 9 10 11
1 Li :py 0.0000 0.3017 0.3749 -0.2926
2 Li :py -0.0000 33.5112 -29.2977 -15.6010
3 Li :py -0.0000 3.2396 -1.7368 0.1049
4 Li :py 0.0000 -0.7078 0.3431 -0.0764
5 Li :dyz -0.0000 3.4760 -6.3340 -1.3008
6 Li :dyz -0.0000 3.1065 10.1534 -0.9936
7 Li :dyz -0.0000 -0.5967 -1.2723 0.1567
8 Li :fxxy 0.2438 -1.1561 1.0220 0.3283
9 Li :fyyy -0.0813 -1.1561 1.0220 0.3283
10 Li :fyzz 0.0000 0.3747 -0.5554 0.4725
11 Li :fxxy -0.7874 -3.1790 2.5234 1.2146
12 Li :fyyy 0.2625 -3.1790 2.5234 1.2146
13 Li :fyzz 0.0000 -2.6446 2.1714 0.2882
14 Li :g500 -0.0201 0.2531 -1.3912 -0.4086
15 Li :g500 0.0067 0.2531 -1.3912 -0.4086
16 Li :g500 -0.0000 0.5245 -1.6430 -0.1690
17 F :py 0.0000 -0.4652 0.1018 -0.2682
18 F :py -0.0000 0.5853 -0.4176 0.7974
19 F :py 0.0000 -2.6783 1.9432 -3.4689
20 F :py 0.0000 -17.2062 15.7846 11.0101
21 F :dyz 0.0000 -0.0056 -0.0088 0.0161
22 F :dyz 0.0000 0.0094 -0.0323 0.0033
23 F :dyz -0.0000 0.3398 -0.3221 -0.3426
24 F :fxxy 0.0016 -0.0006 -0.0011 0.0122
25 F :fyyy -0.0005 -0.0006 -0.0011 0.0122
27 F :fxxy -0.0102 0.1848 -0.1420 0.3405
28 F :fyyy 0.0034 0.1848 -0.1420 0.3405
29 F :fyzz -0.0000 0.1756 -0.1272 0.3645
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7865 -1.5291 0.7578 -2.9735 -0.3624 0.0000 0.4004
2 Li :dxy -3.5781 7.0600 -4.3259 10.8635 2.9846 -0.0000 -2.1683
3 Li :dxy 1.7850 -1.5839 0.8267 -1.4255 -0.3207 0.0000 0.2295
4 Li :fxyz -0.0398 -0.1797 -0.5116 -0.3254 1.1776 -0.0000 -1.3035
5 Li :fxyz 0.0983 0.6230 1.1941 0.2409 -0.7222 -0.0000 0.8013
6 Li :g500 0.2757 -0.5228 0.3369 -0.9816 -0.4019 -0.2887 0.1586
7 Li :g500 0.2757 -0.5228 0.3369 -0.9816 -0.4019 0.2887 0.1586
8 Li :g500 0.2743 -0.5108 0.3295 -1.0402 0.2725 0.0000 0.5996
9 F :dxy 0.0001 0.0035 -0.0051 -0.0106 0.0173 0.0000 -0.0088
10 F :dxy 0.0054 0.0108 0.0149 -0.0231 -0.0300 -0.0000 0.0021
11 F :dxy 0.0327 0.0894 0.1675 -0.0710 -0.4528 0.0000 0.0928
13 F :fxyz -0.0032 -0.0067 -0.0055 0.0204 0.0113 -0.0000 -0.0255
14 F :g500 -0.0006 -0.0006 -0.0050 -0.0021 0.0141 0.0002 -0.0047
15 F :g500 -0.0006 -0.0006 -0.0050 -0.0021 0.0141 -0.0002 -0.0047
16 F :g500 -0.0005 0.0008 -0.0058 -0.0048 0.0142 0.0000 -0.0048
Orbital 8 9 10
1 Li :dxy 1.2689 1.4417 0.0149
2 Li :dxy -10.1151 3.7722 3.5535
3 Li :dxy 0.9997 -0.3124 -0.3316
4 Li :fxyz 0.3778 1.4864 -0.0592
5 Li :fxyz -0.1951 -0.6184 0.0055
6 Li :g500 1.0917 -0.5104 -0.3915
7 Li :g500 1.0917 -0.5104 -0.3915
8 Li :g500 1.1365 -0.2072 -0.5109
9 F :dxy -0.0185 0.0037 -0.0656
10 F :dxy -0.0459 -0.2061 0.0133
11 F :dxy -0.3096 -2.2821 -0.0296
12 F :fxyz 0.0077 0.0000 -0.0714
13 F :fxyz 0.0145 -0.0033 1.1047
14 F :g500 0.0004 0.0344 -0.0380
15 F :g500 0.0004 0.0344 -0.0380
16 F :g500 -0.0067 0.0309 -0.0614
Total CPU time used in SIRIUS : 3.02 seconds
Total wall time used in SIRIUS : 1.04 seconds
Date and time (Linux) : Thu Jan 23 07:31:30 2020
Host name : nazare013.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -105.0076999546789978
Iter. 1: Coupled cluster CC2 energy : -105.0075416811551605
Iter. 2: Coupled cluster CC2 energy : -105.0121886617131821
Iter. 3: Coupled cluster CC2 energy : -105.0139652664495884
Iter. 4: Coupled cluster CC2 energy : -105.0140729247356290
Iter. 5: Coupled cluster CC2 energy : -105.0141326721007715
Iter. 6: Coupled cluster CC2 energy : -105.0142065866408245
Iter. 7: Coupled cluster CC2 energy : -105.0142000508450906
Iter. 8: Coupled cluster CC2 energy : -105.0141988985385666
Iter. 9: Coupled cluster CC2 energy : -105.0141991633696392
Iter. 10: Coupled cluster CC2 energy : -105.0141992532018378
Iter. 11: Coupled cluster CC2 energy : -105.0141992456449742
CC2 energy converged to within 0.10D-07 is -105.014199245645
Final 2-norm of the CC vector function: 8.05512459D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6513549174
Total MP2 energy: -105.0076999547
Total CC2 energy: -105.0141992456
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1426373425 3.8813595304
2 0.1773559779 4.8261016559
3 0.1987004022 5.4069129857
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.871561903110219
@@ 1 2 -104.836843267770035
@@ 1 3 -104.815498843492250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4475 %
Double Excitation Contribution : 5.5525 %
||T1||/||T2|| : 4.1243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.847873 |
| 1 1 | 2 4 | 170 | | 0.224458 |
| 1 1 | 3 4 | 171 | | -0.395621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.101173 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.130604 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.057584 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.080039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194368
Printed all double excitations greater than 0.047127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0828 %
Double Excitation Contribution : 3.9172 %
||T1||/||T2|| : 4.9526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.310897 |
| 1 1 | 2 4 | 170 | | 0.471533 |
| 1 1 | 4 4 | 172 | | 0.623830 |
| 1 1 | 6 4 | 174 | | 0.220648 |
| 1 1 | 7 4 | 175 | | -0.259936 |
| 1 1 | 8 4 | 176 | | 0.322249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.054218 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.061340 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.046265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2456 %
Double Excitation Contribution : 4.7544 %
||T1||/||T2|| : 4.4758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.784113 |
| 1 1 | 4 4 | 172 | | -0.243361 |
| 1 1 | 6 4 | 174 | | -0.347432 |
| 1 1 | 7 4 | 175 | | 0.215265 |
| 1 1 | 8 4 | 176 | | -0.224718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.086805 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | 0.054496 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.058121 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.091080 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | -0.044372 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.081323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043609
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0999281951 2.7191845097
2 0.1281656633 3.4875651060
3 0.1973840391 5.3710929239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.914271050566001
@@ 1 2 -104.886033582367020
@@ 1 3 -104.816815206582177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6144 %
Double Excitation Contribution (+/-): 0.0865 % / 0.2991 %
||T1||/||T2|| : 16.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.498361 |
| 1 1 | 2 4 | 170 | | -0.224150 |
| 1 1 | 3 4 | 171 | | -0.300652 |
| 1 1 | 4 4 | 172 | | -0.557776 |
| 1 1 | 7 4 | 175 | | 0.429578 |
| 1 1 | 8 4 | 176 | | -0.271109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.015783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2722 %
Double Excitation Contribution (+/-): 0.0738 % / 0.6541 %
||T1||/||T2|| : 11.6787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.678095 |
| 1 1 | 2 4 | 170 | | 0.323748 |
| 1 1 | 3 4 | 171 | | -0.446476 |
| 1 1 | 4 4 | 172 | | 0.335361 |
| 1 1 | 8 4 | 176 | | 0.304612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.025616 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.039515 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.029893 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9836 %
Double Excitation Contribution (+/-): 0.0541 % / 0.9623 %
||T1||/||T2|| : 9.8685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.235015 |
| 1 1 | 2 4 | 170 | | 0.809455 |
| 1 1 | 4 4 | 172 | | -0.199865 |
| 1 1 | 6 4 | 174 | | -0.375709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.032114 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.021147 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.031027 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.048856 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.038554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544450283 4.2026630046
2 0.2308547415 6.2818770675
3 0.2560456506 6.9673565731
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.859754217338676
@@ 2 2 -104.783344504150477
@@ 2 3 -104.758153595069857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2271 %
Double Excitation Contribution : 5.7729 %
||T1||/||T2|| : 4.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.847487 |
| 2 1 | 2 4 | 95 | | -0.465614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096617 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079056 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.101107 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.082497 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.049498 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.053800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5764 %
Double Excitation Contribution : 5.4236 %
||T1||/||T2|| : 4.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.469496 |
| 2 1 | 2 4 | 95 | | 0.824521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.063405 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.048961 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.058590 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.081792 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082749 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.087993 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.086820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9332 %
Double Excitation Contribution : 5.0668 %
||T1||/||T2|| : 4.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.958033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.047467 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.070460 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.047284 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.060698 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.092614 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.084824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045019
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1329706220 3.6183146833
2 0.2182171008 5.9379893705
3 0.2448415749 6.6624781664
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.881228623665535
@@ 2 2 -104.795982144864212
@@ 2 3 -104.769357670699947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.0458 % / 0.6218 %
||T1||/||T2|| : 12.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.746016 |
| 2 1 | 2 4 | 95 | | -0.592747 |
| 2 1 | 4 4 | 97 | | 0.220569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.029618 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.026550 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.028944 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029742 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8024 %
Double Excitation Contribution (+/-): 0.0449 % / 1.1527 %
||T1||/||T2|| : 9.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.642660 |
| 2 1 | 2 4 | 95 | | 0.624816 |
| 2 1 | 3 4 | 96 | | -0.300665 |
| 2 1 | 4 4 | 97 | | -0.284222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038336 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.034582 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.043363 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037843 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.031440 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.026377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.0527 % / 0.8644 %
||T1||/||T2|| : 10.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | 0.389165 |
| 2 1 | 3 4 | 96 | | 0.888532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.020149 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.019740 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019460 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.035573 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.031844 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.034955 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.035076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019154
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544450283 4.2026630046
2 0.2308547415 6.2818770675
3 0.2560456506 6.9673565731
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.859754217338718
@@ 3 2 -104.783344504150577
@@ 3 3 -104.758153595069842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2271 %
Double Excitation Contribution : 5.7729 %
||T1||/||T2|| : 4.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.847487 |
| 3 1 | 2 4 | 95 | | -0.465614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096617 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079056 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.101107 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.082497 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.049498 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.053800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5764 %
Double Excitation Contribution : 5.4236 %
||T1||/||T2|| : 4.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.469496 |
| 3 1 | 2 4 | 95 | | 0.824521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.063405 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.048961 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.058590 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.081792 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082749 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.087993 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.086820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9332 %
Double Excitation Contribution : 5.0668 %
||T1||/||T2|| : 4.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.958033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.047467 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.070460 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.047284 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.060698 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.092614 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.084824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045019
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1329706220 3.6183146833
2 0.2182171008 5.9379893705
3 0.2448415749 6.6624781664
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.881228623665521
@@ 3 2 -104.795982144864254
@@ 3 3 -104.769357670699947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.0458 % / 0.6218 %
||T1||/||T2|| : 12.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.746016 |
| 3 1 | 2 4 | 95 | | -0.592747 |
| 3 1 | 4 4 | 97 | | 0.220569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.029618 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.026550 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.028944 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029742 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8024 %
Double Excitation Contribution (+/-): 0.0449 % / 1.1527 %
||T1||/||T2|| : 9.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.642660 |
| 3 1 | 2 4 | 95 | | 0.624816 |
| 3 1 | 3 4 | 96 | | -0.300665 |
| 3 1 | 4 4 | 97 | | -0.284222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038336 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.034582 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.043363 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037843 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.031440 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.026377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.0527 % / 0.8644 %
||T1||/||T2|| : 10.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | 0.389165 |
| 3 1 | 3 4 | 96 | | 0.888532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.020149 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.019740 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019460 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.035573 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.031844 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.034955 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.035076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
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 0.2520763424 6.8593462041
2 0.4783694021 13.0170935937
3 0.5334184758 14.5150550908
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.762122903216536
@@ 4 2 -104.535829843584864
@@ 4 3 -104.480780769805023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5248 %
Double Excitation Contribution : 5.4752 %
||T1||/||T2|| : 4.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.959844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.052579 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.086873 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.075879 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.107457 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6434 %
Double Excitation Contribution : 5.3566 %
||T1||/||T2|| : 4.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.953109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.054146 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.049534 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.049534 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.069415 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.070066 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.074521 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.084085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7804 %
Double Excitation Contribution : 7.2196 %
||T1||/||T2|| : 3.5848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.956620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 4 4 | 96 94 | 18324 | 0.056663 |
| 3 2 1 1 | 3 2 4 4 | 96 95 | 18520 | -0.068885 |
| 3 2 1 1 | 1 3 4 4 | 94 96 | 18714 | 0.056663 |
| 3 2 1 1 | 2 3 4 4 | 95 96 | 18715 | -0.068885 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.083676 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.068055 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | -0.082671 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.075264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192645
Printed all double excitations greater than 0.053739
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
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 0.2510031694 6.8301436796
2 0.4762553903 12.9595684080
3 0.5339957701 14.5307640665
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.763196076278263
@@ 4 2 -104.537943855328407
@@ 4 3 -104.480203475552003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.0480 % / 0.8361 %
||T1||/||T2|| : 10.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.978964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.038546 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.034091 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.041114 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.040767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1194 %
Double Excitation Contribution (+/-): 0.0549 % / 0.8257 %
||T1||/||T2|| : 10.6096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.966268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.020875 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.033457 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.031146 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | -0.033310 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.032636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1423 %
Double Excitation Contribution (+/-): 0.0442 % / 0.8135 %
||T1||/||T2|| : 10.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | -0.981498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | -0.023842 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.019192 |
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.027654 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | 0.024131 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | 0.036144 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.034111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018522
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -105.0141992456449742
Iter. 1: Coupled cluster CCSD energy : -105.0200626373425052
Iter. 2: Coupled cluster CCSD energy : -105.0244477149664988
Iter. 3: Coupled cluster CCSD energy : -105.0248305823227781
Iter. 4: Coupled cluster CCSD energy : -105.0246408822010693
Iter. 5: Coupled cluster CCSD energy : -105.0245897304162099
Iter. 6: Coupled cluster CCSD energy : -105.0246045039577041
Iter. 7: Coupled cluster CCSD energy : -105.0245888113189068
Iter. 8: Coupled cluster CCSD energy : -105.0245861094268349
Iter. 9: Coupled cluster CCSD energy : -105.0245865668364615
Iter. 10: Coupled cluster CCSD energy : -105.0245859648294413
Iter. 11: Coupled cluster CCSD energy : -105.0245858081655115
Iter. 12: Coupled cluster CCSD energy : -105.0245857078342482
Iter. 13: Coupled cluster CCSD energy : -105.0245856879795383
Iter. 14: Coupled cluster CCSD energy : -105.0245856589750275
Iter. 15: Coupled cluster CCSD energy : -105.0245856550657066
CCSD energy converged to within 0.10D-07 is -105.024585655066
Final 2-norm of the CC vector function: 9.82248161D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6513549174
Total RSTAR energy: -105.0141992456
Total CCSD energy: -105.0245856551
+--------------------------------------------+
! 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: 87940
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 0.1398657189 3.8059398159
2 0.1763195489 4.7978989885
3 0.1935849769 5.2677151849
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.884719936125279
@@ 1 2 -104.848266106177917
@@ 1 3 -104.831000678120759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0147 %
Double Excitation Contribution : 8.9853 %
||T1||/||T2|| : 3.1827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.838194 |
| 1 1 | 2 4 | 170 | | 0.209674 |
| 1 1 | 3 4 | 171 | | -0.387316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.104137 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.149768 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.111138 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.132466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.190803
Printed all double excitations greater than 0.059951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6446 %
Double Excitation Contribution : 7.3554 %
||T1||/||T2|| : 3.5490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.243926 |
| 1 1 | 2 4 | 170 | | 0.538068 |
| 1 1 | 4 4 | 172 | | 0.606036 |
| 1 1 | 6 4 | 174 | | 0.202217 |
| 1 1 | 7 4 | 175 | | -0.230076 |
| 1 1 | 8 4 | 176 | | 0.294445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.071981 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.092858 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.084918 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.062580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192504
Printed all double excitations greater than 0.054242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2966 %
Double Excitation Contribution : 9.7034 %
||T1||/||T2|| : 3.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.718140 |
| 1 1 | 4 4 | 172 | | -0.285733 |
| 1 1 | 6 4 | 174 | | -0.371366 |
| 1 1 | 7 4 | 175 | | 0.222608 |
| 1 1 | 8 4 | 176 | | -0.252667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.091319 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.067036 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.142669 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.139905 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | 0.071191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062301
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.1011760309 2.7531398498
2 0.1250324335 3.4023055862
3 0.1929110835 5.2493776107
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.923409624160456
@@ 1 2 -104.899553221582821
@@ 1 3 -104.831674571595286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4527 %
||T1||/||T2|| : 13.6094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.502023 |
| 1 1 | 2 4 | 170 | | -0.229460 |
| 1 1 | 3 4 | 171 | | -0.298776 |
| 1 1 | 4 4 | 172 | | -0.557600 |
| 1 1 | 7 4 | 175 | | 0.425587 |
| 1 1 | 8 4 | 176 | | -0.267476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020746 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.016621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4510 %
Double Excitation Contribution (+/-): 0.0629 % / 1.4861 %
||T1||/||T2|| : 7.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.669186 |
| 1 1 | 2 4 | 170 | | 0.333918 |
| 1 1 | 3 4 | 171 | | -0.438712 |
| 1 1 | 4 4 | 172 | | 0.341241 |
| 1 1 | 8 4 | 176 | | 0.302456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.034797 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.061482 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.049975 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.038303 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.026445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8310 %
Double Excitation Contribution (+/-): 0.0392 % / 2.1298 %
||T1||/||T2|| : 6.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.223801 |
| 1 1 | 2 4 | 170 | | 0.801636 |
| 1 1 | 4 4 | 172 | | -0.211774 |
| 1 1 | 6 4 | 174 | | -0.378127 |
| 1 1 | 8 4 | 176 | | -0.204861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.035980 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.038650 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.074905 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.069318 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.032035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029455
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.1490230659 4.0551239028
2 0.2267498107 6.1701762181
3 0.2500865436 6.8052010237
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.875562589148984
@@ 2 2 -104.797835844379094
@@ 2 3 -104.774499111465133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4019 %
Double Excitation Contribution : 10.5981 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.820834 |
| 2 1 | 2 4 | 95 | | -0.460021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.101337 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.091955 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.148488 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.141106 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.086576 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.078478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3614 %
Double Excitation Contribution : 9.6386 %
||T1||/||T2|| : 3.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.468198 |
| 2 1 | 2 4 | 95 | | 0.803409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.085184 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.080464 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.091827 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.093908 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.135404 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.136863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6776 %
Double Excitation Contribution : 10.3224 %
||T1||/||T2|| : 2.9475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.933692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082464 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.071468 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.072036 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.163010 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151338 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.072524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189397
Printed all double excitations greater than 0.064257
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.1297155501 3.5297396705
2 0.2145246103 5.8375115929
3 0.2393764586 6.5137647865
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.894870105013752
@@ 2 2 -104.810061044783140
@@ 2 3 -104.785209196440221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution (+/-): 0.0353 % / 1.4502 %
||T1||/||T2|| : 8.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.748428 |
| 2 1 | 2 4 | 95 | | -0.586643 |
| 2 1 | 4 4 | 97 | | 0.213228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037568 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035393 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.050302 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052024 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.024466 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.026168 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0272 % / 2.1962 %
||T1||/||T2|| : 6.6315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.622294 |
| 2 1 | 2 4 | 95 | | 0.634475 |
| 2 1 | 3 4 | 96 | | -0.300776 |
| 2 1 | 4 4 | 97 | | -0.289812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038151 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.037131 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.065662 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064864 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034359 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037883 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9102 %
Double Excitation Contribution (+/-): 0.0371 % / 2.0527 %
||T1||/||T2|| : 6.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | 0.379244 |
| 2 1 | 3 4 | 96 | | 0.888166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.028960 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.029497 |
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.049844 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.046410 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.064491 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.065283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.1490230659 4.0551239028
2 0.2267498107 6.1701762181
3 0.2500865436 6.8052010237
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.875562589148984
@@ 3 2 -104.797835844378767
@@ 3 3 -104.774499111465047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4019 %
Double Excitation Contribution : 10.5981 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.820834 |
| 3 1 | 2 4 | 95 | | -0.460021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.101337 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.091955 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.148488 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.141106 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.086576 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.078478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3614 %
Double Excitation Contribution : 9.6386 %
||T1||/||T2|| : 3.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.468198 |
| 3 1 | 2 4 | 95 | | 0.803409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.085184 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.080464 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.091827 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.093908 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.135404 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.136863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6776 %
Double Excitation Contribution : 10.3224 %
||T1||/||T2|| : 2.9475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.933692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082464 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.071468 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.072036 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.163010 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151338 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.072524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189397
Printed all double excitations greater than 0.064257
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.1297155501 3.5297396705
2 0.2145246103 5.8375115929
3 0.2393764586 6.5137647865
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.894870105013752
@@ 3 2 -104.810061044782998
@@ 3 3 -104.785209196439979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution (+/-): 0.0353 % / 1.4502 %
||T1||/||T2|| : 8.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.748428 |
| 3 1 | 2 4 | 95 | | -0.586643 |
| 3 1 | 4 4 | 97 | | 0.213228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037568 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035393 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.050302 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052024 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.024466 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.026168 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.0272 % / 2.1962 %
||T1||/||T2|| : 6.6315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.622294 |
| 3 1 | 2 4 | 95 | | 0.634475 |
| 3 1 | 3 4 | 96 | | -0.300776 |
| 3 1 | 4 4 | 97 | | -0.289812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038151 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.037131 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.065662 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064864 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034359 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037883 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.036036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9102 %
Double Excitation Contribution (+/-): 0.0371 % / 2.0527 %
||T1||/||T2|| : 6.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | 0.379244 |
| 3 1 | 3 4 | 96 | | 0.888166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.028960 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.029497 |
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.049844 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.046410 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.064491 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.065283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.2458452733 6.6897901870
2 0.4308515829 11.7240679607
3 0.4780232604 13.0076746002
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.778740381802450
@@ 4 2 -104.593734072130502
@@ 4 3 -104.546562394659759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5686 %
Double Excitation Contribution : 10.4314 %
||T1||/||T2|| : 2.9303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.933443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.105271 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.097117 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.155029 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.149881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189281
Printed all double excitations greater than 0.064595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3505 %
Double Excitation Contribution : 86.6495 %
||T1||/||T2|| : 0.3925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.312049 |
| 4 1 | 3 4 | 51 | | 0.164866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.294117 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.327638 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.190304 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.327639 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.340258 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.190304 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.252651 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.193147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8456
Printed all single excitations greater than 0.073077
Printed all double excitations greater than 0.186171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1946 %
Double Excitation Contribution : 21.8054 %
||T1||/||T2|| : 1.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.870254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.195205 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.157592 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.157593 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.110525 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.104073 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.137195 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.136568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.176855
Printed all double excitations greater than 0.093392
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.2445401169 6.6542750744
2 0.4341294330 11.8132627970
3 0.4679602512 12.7338461909
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.780045538212462
@@ 4 2 -104.590456222109154
@@ 4 3 -104.556625403847633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8078 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1598 %
||T1||/||T2|| : 6.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.972919 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.052634 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.029632 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.048682 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.075223 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.075305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0485 %
Double Excitation Contribution (+/-): 0.1140 % / 99.8375 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.010383 |
| 2 3 | 2 1 | 97 | | 0.010017 |
| 2 3 | 4 1 | 99 | | -0.004599 |
| 3 2 | 1 1 | 65 | | 0.010381 |
| 3 2 | 2 1 | 66 | | -0.010022 |
| 3 2 | 4 1 | 68 | | 0.004602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.363402 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.393499 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.224063 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.393489 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.389968 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.224069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8335
Printed all single excitations greater than 0.004405
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1902 %
Double Excitation Contribution (+/-): 0.0483 % / 3.7616 %
||T1||/||T2|| : 5.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.962169 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.089343 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.075357 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.069471 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.048059 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.047315 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | -0.047461 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.051976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039038
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -105.0245856550657066
Iter. 1: Coupled cluster CC3 energy : -105.0332846136653302
Iter. 2: Coupled cluster CC3 energy : -105.0331507812446574
Iter. 3: Coupled cluster CC3 energy : -105.0337266438229591
Iter. 4: Coupled cluster CC3 energy : -105.0337365550939239
Iter. 5: Coupled cluster CC3 energy : -105.0337028926367680
Iter. 6: Coupled cluster CC3 energy : -105.0336998532531396
Iter. 7: Coupled cluster CC3 energy : -105.0337013984251513
Iter. 8: Coupled cluster CC3 energy : -105.0336999203369146
Iter. 9: Coupled cluster CC3 energy : -105.0337001181569718
Iter. 10: Coupled cluster CC3 energy : -105.0336994828308121
Iter. 11: Coupled cluster CC3 energy : -105.0336993501686891
Iter. 12: Coupled cluster CC3 energy : -105.0336993176106972
Iter. 13: Coupled cluster CC3 energy : -105.0336992936153422
Iter. 14: Coupled cluster CC3 energy : -105.0336992853757323
CC3 energy converged to within 0.10D-07 is -105.033699285376
Final 2-norm of the CC vector function: 1.29079588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6513549174
Total RSTAR energy: -105.0245856551
Total CC3 energy: -105.0336992854
+--------------------------------------------+
! 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: 87940
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= 0.193585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1333988784 3.6299681322
2 0.1723098816 4.6887903906
3 0.1870798997 5.0907030297
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.900300407017156
@@ 1 2 -104.861389403803841
@@ 1 3 -104.846619385638064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6264 %
Double Excitation Contribution : 12.3736 %
||T1||/||T2|| : 2.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.825209 |
| 1 1 | 2 4 | 170 | | 0.202751 |
| 1 1 | 3 4 | 171 | | -0.377062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.118100 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.168268 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139257 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.187218
Printed all double excitations greater than 0.070352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5053 %
Double Excitation Contribution : 10.4947 %
||T1||/||T2|| : 2.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.193057 |
| 1 1 | 2 4 | 170 | | 0.645801 |
| 1 1 | 4 4 | 172 | | 0.552249 |
| 1 1 | 8 4 | 176 | | 0.239797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095771 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.102218 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.070046 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.130683 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.104949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.189214
Printed all double excitations greater than 0.064791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8837 %
Double Excitation Contribution : 13.1163 %
||T1||/||T2|| : 2.5737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.553096 |
| 1 1 | 4 4 | 172 | | -0.415698 |
| 1 1 | 6 4 | 174 | | -0.414480 |
| 1 1 | 7 4 | 175 | | 0.260030 |
| 1 1 | 8 4 | 176 | | -0.308936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.082519 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.148797 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.151442 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | 0.098628 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.075225 |
| 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.076542 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.082337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.186423
Printed all double excitations greater than 0.072433
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= 0.187080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133409 3.630235
2 0.172320 4.689060
3 0.187091 5.090994
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.846608710162755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6266 %
Double Excitation Contribution : 12.3734 %
||T1||/||T2|| : 2.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.825209 |
| 1 1 | 2 4 | 170 | | 0.202750 |
| 1 1 | 3 4 | 171 | | -0.377064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.118100 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.168269 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139255 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.187218
Printed all double excitations greater than 0.070352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5056 %
Double Excitation Contribution : 10.4944 %
||T1||/||T2|| : 2.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.193108 |
| 1 1 | 2 4 | 170 | | 0.645712 |
| 1 1 | 4 4 | 172 | | 0.552296 |
| 1 1 | 8 4 | 176 | | 0.239831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095762 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.102231 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.070038 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.130660 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.104925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.189215
Printed all double excitations greater than 0.064790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8824 %
Double Excitation Contribution : 13.1176 %
||T1||/||T2|| : 2.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.553244 |
| 1 1 | 4 4 | 172 | | -0.415582 |
| 1 1 | 6 4 | 174 | | -0.414455 |
| 1 1 | 7 4 | 175 | | 0.259994 |
| 1 1 | 8 4 | 176 | | -0.308885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.082538 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.148828 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.151467 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | 0.098636 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.075233 |
| 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.076540 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.186422
Printed all double excitations greater than 0.072436
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= 0.172320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133440 3.631078
2 0.172346 4.689786
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.861352820662106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6403 %
Double Excitation Contribution : 12.3597 %
||T1||/||T2|| : 2.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.825266 |
| 1 1 | 2 4 | 170 | | 0.202787 |
| 1 1 | 3 4 | 171 | | -0.377098 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.118010 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.168145 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139197 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.187233
Printed all double excitations greater than 0.070313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5138 %
Double Excitation Contribution : 10.4862 %
||T1||/||T2|| : 2.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.193322 |
| 1 1 | 2 4 | 170 | | 0.645700 |
| 1 1 | 4 4 | 172 | | 0.552301 |
| 1 1 | 8 4 | 176 | | 0.239846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095713 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.102209 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.069994 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.130611 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.104875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.189223
Printed all double excitations greater than 0.064765
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133512 3.633048
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.900187232789392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6743 %
Double Excitation Contribution : 12.3257 %
||T1||/||T2|| : 2.6670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.825447 |
| 1 1 | 2 4 | 170 | | 0.202810 |
| 1 1 | 3 4 | 171 | | -0.377142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.117856 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167887 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139019 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.187269
Printed all double excitations greater than 0.070216
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.192911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1024008529 2.7864689510
2 0.1211420081 3.2964417261
3 0.1864956007 5.0748034432
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.931298432500981
@@ 1 2 -104.912557277285629
@@ 1 3 -104.847203684710095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5486 %
||T1||/||T2|| : 12.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.507911 |
| 1 1 | 2 4 | 170 | | -0.239234 |
| 1 1 | 3 4 | 171 | | -0.291257 |
| 1 1 | 4 4 | 172 | | -0.558060 |
| 1 1 | 7 4 | 175 | | 0.418921 |
| 1 1 | 8 4 | 176 | | -0.266215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024533 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6909 %
Double Excitation Contribution (+/-): 0.0712 % / 2.2379 %
||T1||/||T2|| : 6.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.632466 |
| 1 1 | 2 4 | 170 | | 0.361295 |
| 1 1 | 3 4 | 171 | | -0.408052 |
| 1 1 | 4 4 | 172 | | 0.380372 |
| 1 1 | 8 4 | 176 | | 0.316010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042477 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.075570 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.061005 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047456 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.032704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7305 %
Double Excitation Contribution (+/-): 0.0423 % / 3.2272 %
||T1||/||T2|| : 5.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.210999 |
| 1 1 | 2 4 | 170 | | 0.796141 |
| 1 1 | 4 4 | 172 | | -0.230637 |
| 1 1 | 6 4 | 174 | | -0.367766 |
| 1 1 | 8 4 | 176 | | -0.211522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.041077 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.043081 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.093363 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.087255 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.048122 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
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= 0.186496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102403 2.786522
2 0.121146 3.296539
3 0.186501 5.074944
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.847198527637147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5486 %
||T1||/||T2|| : 12.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.507947 |
| 1 1 | 2 4 | 170 | | -0.239213 |
| 1 1 | 3 4 | 171 | | -0.291280 |
| 1 1 | 4 4 | 172 | | -0.558040 |
| 1 1 | 7 4 | 175 | | 0.418914 |
| 1 1 | 8 4 | 176 | | -0.266198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024536 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6909 %
Double Excitation Contribution (+/-): 0.0712 % / 2.2379 %
||T1||/||T2|| : 6.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.632500 |
| 1 1 | 2 4 | 170 | | 0.361277 |
| 1 1 | 3 4 | 171 | | -0.408071 |
| 1 1 | 4 4 | 172 | | 0.380337 |
| 1 1 | 8 4 | 176 | | 0.315994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042477 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.075572 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.061007 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047456 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.032704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7305 %
Double Excitation Contribution (+/-): 0.0423 % / 3.2272 %
||T1||/||T2|| : 5.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | -0.211001 |
| 1 1 | 2 4 | 170 | | 0.796139 |
| 1 1 | 4 4 | 172 | | -0.230639 |
| 1 1 | 6 4 | 174 | | -0.367766 |
| 1 1 | 8 4 | 176 | | -0.211524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.041077 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.043081 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.093363 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.087254 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.048122 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
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= 0.121146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102438 2.787490
2 0.121246 3.299262
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= 0.121246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102438 2.787489
2 0.121246 3.299261
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.912453674103929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3600 %
Double Excitation Contribution (+/-): 0.0922 % / 0.5478 %
||T1||/||T2|| : 12.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.508352 |
| 1 1 | 2 4 | 170 | | -0.239003 |
| 1 1 | 3 4 | 171 | | -0.291542 |
| 1 1 | 4 4 | 172 | | -0.557811 |
| 1 1 | 7 4 | 175 | | 0.418832 |
| 1 1 | 8 4 | 176 | | -0.265991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024549 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7031 %
Double Excitation Contribution (+/-): 0.0711 % / 2.2258 %
||T1||/||T2|| : 6.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.633036 |
| 1 1 | 2 4 | 170 | | 0.361059 |
| 1 1 | 3 4 | 171 | | -0.408383 |
| 1 1 | 4 4 | 172 | | 0.379863 |
| 1 1 | 8 4 | 176 | | 0.315768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042375 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.075370 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.060850 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047303 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.032606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.030311
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102444 2.787642
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.931255331421198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3600 %
Double Excitation Contribution (+/-): 0.0922 % / 0.5478 %
||T1||/||T2|| : 12.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.508352 |
| 1 1 | 2 4 | 170 | | -0.239003 |
| 1 1 | 3 4 | 171 | | -0.291542 |
| 1 1 | 4 4 | 172 | | -0.557811 |
| 1 1 | 7 4 | 175 | | 0.418832 |
| 1 1 | 8 4 | 176 | | -0.265991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024549 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016000
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.250087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1411093390 3.8397804389
2 0.2195560795 5.9744248350
3 0.2418786537 6.5818529772
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.892589946385939
@@ 2 2 -104.814143205871034
@@ 2 3 -104.791820631704198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2962 %
Double Excitation Contribution : 14.7038 %
||T1||/||T2|| : 2.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.800378 |
| 2 1 | 2 4 | 95 | | -0.450472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113174 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100900 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177927 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171030 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103865 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184712
Printed all double excitations greater than 0.076691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4138 %
Double Excitation Contribution : 13.5862 %
||T1||/||T2|| : 2.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.459214 |
| 2 1 | 2 4 | 95 | | 0.786666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102556 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103976 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102769 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165094 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185918
Printed all double excitations greater than 0.073719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2865 %
Double Excitation Contribution : 14.7135 %
||T1||/||T2|| : 2.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.909574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083584 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197694 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185047 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103674 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.184701
Printed all double excitations greater than 0.076716
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= 0.241879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141127 3.840255
2 0.219571 5.974819
3 0.241895 6.582298
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.791804281122609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3012 %
Double Excitation Contribution : 14.6988 %
||T1||/||T2|| : 2.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.800406 |
| 2 1 | 2 4 | 95 | | -0.450480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113148 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100882 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177895 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171006 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103850 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184717
Printed all double excitations greater than 0.076678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4139 %
Double Excitation Contribution : 13.5861 %
||T1||/||T2|| : 2.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.459202 |
| 2 1 | 2 4 | 95 | | 0.786672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102558 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103977 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102771 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165092 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185918
Printed all double excitations greater than 0.073719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2862 %
Double Excitation Contribution : 14.7138 %
||T1||/||T2|| : 2.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.909575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083585 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197697 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185048 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103676 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.184701
Printed all double excitations greater than 0.076717
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= 0.219571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141175 3.841556
2 0.219616 5.976044
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.814083684849493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3194 %
Double Excitation Contribution : 14.6806 %
||T1||/||T2|| : 2.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.800505 |
| 2 1 | 2 4 | 95 | | -0.450508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113051 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100800 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177797 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170902 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103791 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184737
Printed all double excitations greater than 0.076631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4398 %
Double Excitation Contribution : 13.5602 %
||T1||/||T2|| : 2.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.459265 |
| 2 1 | 2 4 | 95 | | 0.786801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102453 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098874 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103865 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102662 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.164957 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185946
Printed all double excitations greater than 0.073648
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141341 3.846077
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141340 3.846069
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 -104.892358856975093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3960 %
Double Excitation Contribution : 14.6040 %
||T1||/||T2|| : 2.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.800911 |
| 2 1 | 2 4 | 95 | | -0.450644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.112818 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100587 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177354 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170374 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103518 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.184820
Printed all double excitations greater than 0.076430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.239376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1260443095 3.4298401336
2 0.2086660282 5.6780914639
3 0.2339969462 6.3673808083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.907654975863025
@@ 2 2 -104.825033257211516
@@ 2 3 -104.799702339127919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8056 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1572 %
||T1||/||T2|| : 6.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.757990 |
| 2 1 | 2 4 | 95 | | -0.573603 |
| 2 1 | 4 4 | 97 | | 0.202073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041146 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033621 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7965 %
Double Excitation Contribution (+/-): 0.0283 % / 3.1752 %
||T1||/||T2|| : 5.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.588775 |
| 2 1 | 2 4 | 95 | | 0.667220 |
| 2 1 | 3 4 | 96 | | -0.282455 |
| 2 1 | 4 4 | 97 | | -0.290026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040840 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047414 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9624 %
Double Excitation Contribution (+/-): 0.0394 % / 2.9982 %
||T1||/||T2|| : 5.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | 0.358844 |
| 2 1 | 3 4 | 96 | | 0.894007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053121 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034857
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= 0.233997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126047 3.429917
2 0.208670 5.678188
3 0.234000 6.367463
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.799699315887494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8056 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1572 %
||T1||/||T2|| : 6.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.757986 |
| 2 1 | 2 4 | 95 | | -0.573608 |
| 2 1 | 4 4 | 97 | | 0.202075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041145 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033622 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7965 %
Double Excitation Contribution (+/-): 0.0283 % / 3.1752 %
||T1||/||T2|| : 5.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.588785 |
| 2 1 | 2 4 | 95 | | 0.667208 |
| 2 1 | 3 4 | 96 | | -0.282465 |
| 2 1 | 4 4 | 97 | | -0.290024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040839 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047413 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9624 %
Double Excitation Contribution (+/-): 0.0394 % / 2.9982 %
||T1||/||T2|| : 5.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | 0.358847 |
| 2 1 | 3 4 | 96 | | 0.894005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053120 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034857
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= 0.208670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126063 3.430350
2 0.208710 5.679289
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.824989252654760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8064 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1564 %
||T1||/||T2|| : 6.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.757915 |
| 2 1 | 2 4 | 95 | | -0.573682 |
| 2 1 | 4 4 | 97 | | 0.202117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044667 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041128 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064382 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066029 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033638 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8008 %
Double Excitation Contribution (+/-): 0.0283 % / 3.1709 %
||T1||/||T2|| : 5.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.588933 |
| 2 1 | 2 4 | 95 | | 0.667141 |
| 2 1 | 3 4 | 96 | | -0.282450 |
| 2 1 | 4 4 | 97 | | -0.289973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042150 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039902 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080220 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079409 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041110 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040800 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047376 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035773
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126184 3.433648
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126184 3.433646
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 -104.907515094629602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8232 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1396 %
||T1||/||T2|| : 6.7036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.757929 |
| 2 1 | 2 4 | 95 | | -0.573769 |
| 2 1 | 4 4 | 97 | | 0.202206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044476 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040949 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064151 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.065752 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033491 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029508
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.250087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1411093390 3.8397804389
2 0.2195560795 5.9744248350
3 0.2418786537 6.5818529772
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.892589946385939
@@ 3 2 -104.814143205871019
@@ 3 3 -104.791820631704155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2962 %
Double Excitation Contribution : 14.7038 %
||T1||/||T2|| : 2.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.800378 |
| 3 1 | 2 4 | 95 | | -0.450472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113174 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100900 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177927 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171030 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103865 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184712
Printed all double excitations greater than 0.076691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4138 %
Double Excitation Contribution : 13.5862 %
||T1||/||T2|| : 2.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.459214 |
| 3 1 | 2 4 | 95 | | 0.786666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102556 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103976 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102769 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165094 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185918
Printed all double excitations greater than 0.073719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2865 %
Double Excitation Contribution : 14.7135 %
||T1||/||T2|| : 2.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.909574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083584 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197694 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185047 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103674 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.184701
Printed all double excitations greater than 0.076716
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= 0.241879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141127 3.840255
2 0.219571 5.974819
3 0.241895 6.582298
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.791804281122552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3012 %
Double Excitation Contribution : 14.6988 %
||T1||/||T2|| : 2.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.800406 |
| 3 1 | 2 4 | 95 | | -0.450480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113148 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100882 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177895 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171006 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103850 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184717
Printed all double excitations greater than 0.076678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4139 %
Double Excitation Contribution : 13.5861 %
||T1||/||T2|| : 2.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.459202 |
| 3 1 | 2 4 | 95 | | 0.786672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102558 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103977 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102771 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165092 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185918
Printed all double excitations greater than 0.073719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2862 %
Double Excitation Contribution : 14.7138 %
||T1||/||T2|| : 2.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.909575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083585 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197697 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185048 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103676 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.184701
Printed all double excitations greater than 0.076717
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= 0.219571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141175 3.841556
2 0.219616 5.976044
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.814083684849479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3194 %
Double Excitation Contribution : 14.6806 %
||T1||/||T2|| : 2.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.800505 |
| 3 1 | 2 4 | 95 | | -0.450508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113051 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100800 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177797 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170902 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103791 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.184737
Printed all double excitations greater than 0.076631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4398 %
Double Excitation Contribution : 13.5602 %
||T1||/||T2|| : 2.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.459265 |
| 3 1 | 2 4 | 95 | | 0.786801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102453 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098874 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103865 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102662 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.164957 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185946
Printed all double excitations greater than 0.073648
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141341 3.846077
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141340 3.846069
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 -104.892358856975093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3960 %
Double Excitation Contribution : 14.6040 %
||T1||/||T2|| : 2.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.800911 |
| 3 1 | 2 4 | 95 | | -0.450644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.112818 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100587 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177354 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170374 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103518 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.184820
Printed all double excitations greater than 0.076430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.239376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1260443095 3.4298401336
2 0.2086660282 5.6780914639
3 0.2339969462 6.3673808083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.907654975863025
@@ 3 2 -104.825033257211501
@@ 3 3 -104.799702339127890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8056 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1572 %
||T1||/||T2|| : 6.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.757990 |
| 3 1 | 2 4 | 95 | | -0.573603 |
| 3 1 | 4 4 | 97 | | 0.202073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041146 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033621 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7965 %
Double Excitation Contribution (+/-): 0.0283 % / 3.1752 %
||T1||/||T2|| : 5.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.588775 |
| 3 1 | 2 4 | 95 | | 0.667220 |
| 3 1 | 3 4 | 96 | | -0.282455 |
| 3 1 | 4 4 | 97 | | -0.290026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040840 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047414 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9624 %
Double Excitation Contribution (+/-): 0.0394 % / 2.9982 %
||T1||/||T2|| : 5.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | 0.358844 |
| 3 1 | 3 4 | 96 | | 0.894007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053121 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034857
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= 0.233997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126047 3.429917
2 0.208670 5.678188
3 0.234000 6.367463
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.799699315887466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8056 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1572 %
||T1||/||T2|| : 6.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.757986 |
| 3 1 | 2 4 | 95 | | -0.573608 |
| 3 1 | 4 4 | 97 | | 0.202075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041145 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033622 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7965 %
Double Excitation Contribution (+/-): 0.0283 % / 3.1752 %
||T1||/||T2|| : 5.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.588785 |
| 3 1 | 2 4 | 95 | | 0.667208 |
| 3 1 | 3 4 | 96 | | -0.282465 |
| 3 1 | 4 4 | 97 | | -0.290024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040839 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047413 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9624 %
Double Excitation Contribution (+/-): 0.0394 % / 2.9982 %
||T1||/||T2|| : 5.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | 0.358847 |
| 3 1 | 3 4 | 96 | | 0.894005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053120 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034857
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= 0.208670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126063 3.430350
2 0.208710 5.679289
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.824989252654760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8064 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1564 %
||T1||/||T2|| : 6.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.757915 |
| 3 1 | 2 4 | 95 | | -0.573682 |
| 3 1 | 4 4 | 97 | | 0.202117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044667 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041128 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064382 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066029 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033638 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8008 %
Double Excitation Contribution (+/-): 0.0283 % / 3.1709 %
||T1||/||T2|| : 5.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.588933 |
| 3 1 | 2 4 | 95 | | 0.667141 |
| 3 1 | 3 4 | 96 | | -0.282450 |
| 3 1 | 4 4 | 97 | | -0.289973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042150 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039902 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080220 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079409 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041110 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040800 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047376 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035773
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126184 3.433648
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126184 3.433646
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 -104.907515094629602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8232 %
Double Excitation Contribution (+/-): 0.0372 % / 2.1396 %
||T1||/||T2|| : 6.7036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.757929 |
| 3 1 | 2 4 | 95 | | -0.573769 |
| 3 1 | 4 4 | 97 | | 0.202206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044476 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040949 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064151 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.065752 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033491 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029508
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.478023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2384298288 6.4880056795
2 0.3936661161 10.7121999361
3 0.4681643125 12.7393989815
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.795269456543821
@@ 4 2 -104.640033169258459
@@ 4 3 -104.565534972849520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8243 %
Double Excitation Contribution : 14.1757 %
||T1||/||T2|| : 2.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.913650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.119048 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.107534 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.186344 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.182088 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.079637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.185283
Printed all double excitations greater than 0.075301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8873 %
Double Excitation Contribution : 95.1127 %
||T1||/||T2|| : 0.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.186475 |
| 4 1 | 3 4 | 51 | | 0.106706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.308535 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.342221 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.342221 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.352125 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.284330 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.229651 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.205598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8218
Printed all single excitations greater than 0.044214
Printed all double excitations greater than 0.195052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8759 %
Double Excitation Contribution : 28.1241 %
||T1||/||T2|| : 1.5986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.835663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.240108 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.164888 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.164888 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.130725 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.118500 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.143148 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.146684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.169559
Printed all double excitations greater than 0.106064
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= 0.468164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238450 6.488556
2 0.393769 10.714988
3 0.468199 12.740352
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.565499956828219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8292 %
Double Excitation Contribution : 14.1708 %
||T1||/||T2|| : 2.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.913677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.119044 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.107538 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.186297 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.182050 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.079591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.185288
Printed all double excitations greater than 0.075288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8954 %
Double Excitation Contribution : 95.1046 %
||T1||/||T2|| : 0.2269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.186705 |
| 4 1 | 3 4 | 51 | | 0.106717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.308463 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.342174 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.342174 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.352133 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.284350 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.229675 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.205621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8219
Printed all single excitations greater than 0.044251
Printed all double excitations greater than 0.195043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9784 %
Double Excitation Contribution : 28.0216 %
||T1||/||T2|| : 1.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | 0.836235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.239540 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.164564 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.164564 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.130652 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.118459 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.143323 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.146823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.169680
Printed all double excitations greater than 0.105871
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= 0.393769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238607 6.492839
2 0.394524 10.735538
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= 0.394524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238606 6.492801
2 0.394516 10.735335
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 -104.639182970242075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8999 %
Double Excitation Contribution : 14.1001 %
||T1||/||T2|| : 2.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.914060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.118712 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.107235 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.185883 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.181530 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.079243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.185364
Printed all double excitations greater than 0.075100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9693 %
Double Excitation Contribution : 95.0307 %
||T1||/||T2|| : 0.2287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.188264 |
| 4 1 | 3 4 | 51 | | 0.107652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.307815 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.341673 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.341673 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.351873 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.284302 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.229638 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.205279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8214
Printed all single excitations greater than 0.044584
Printed all double excitations greater than 0.194967
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238915 6.501196
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238914 6.501182
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 -104.794785242224037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0287 %
Double Excitation Contribution : 13.9713 %
||T1||/||T2|| : 2.4814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.914761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.118167 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.106754 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.185107 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.180593 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.078563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.185503
Printed all double excitations greater than 0.074756
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.467960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382987728 6.4844394624
2 0.3986318560 10.8473245932
3 0.4454897002 12.1223913948
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.795400512614677
@@ 4 2 -104.635067429327918
@@ 4 3 -104.588209585134791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7497 %
Double Excitation Contribution (+/-): 0.0340 % / 3.2162 %
||T1||/||T2|| : 5.4559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.061514 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036320 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055615 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.094337 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.094238 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.041285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0279 %
Double Excitation Contribution (+/-): 0.1122 % / 99.8599 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.007725 |
| 2 3 | 2 1 | 97 | | 0.007727 |
| 2 3 | 4 1 | 99 | | -0.003736 |
| 3 2 | 1 1 | 65 | | 0.007725 |
| 3 2 | 2 1 | 66 | | -0.007727 |
| 3 2 | 4 1 | 68 | | 0.003736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.370128 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.401819 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.226192 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.401819 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.400098 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.226192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8500
Printed all single excitations greater than 0.003342
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4724 %
Double Excitation Contribution (+/-): 0.1528 % / 41.3748 %
||T1||/||T2|| : 1.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.320639 |
| 4 1 | 2 4 | 50 | | 0.683837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.349829 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.294665 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.337357 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.151491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.152935
Printed all double excitations greater than 0.128884
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= 0.445490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238331 6.485309
2 0.398868 10.853759
3 0.445701 12.128143
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= 0.445701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238331 6.485303
2 0.398866 10.853699
3 0.445700 12.128107
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 -104.587999541690721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7541 %
Double Excitation Contribution (+/-): 0.0340 % / 3.2119 %
||T1||/||T2|| : 5.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.061502 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036290 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055609 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.094248 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.094163 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.041210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution (+/-): 0.1124 % / 99.8595 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.007756 |
| 2 3 | 2 1 | 97 | | 0.007752 |
| 2 3 | 4 1 | 99 | | -0.003746 |
| 3 2 | 1 1 | 65 | | 0.007756 |
| 3 2 | 2 1 | 66 | | -0.007752 |
| 3 2 | 4 1 | 68 | | 0.003747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.370030 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.401752 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.226264 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.401752 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.399983 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.226264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8499
Printed all single excitations greater than 0.003354
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7359 %
Double Excitation Contribution (+/-): 0.1518 % / 41.1122 %
||T1||/||T2|| : 1.1931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.318042 |
| 4 1 | 2 4 | 50 | | 0.686882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.348770 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.293834 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.336128 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.151025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.153279
Printed all double excitations greater than 0.128474
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= 0.398866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238420 6.487735
2 0.399347 10.866796
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= 0.399347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238420 6.487727
2 0.399343 10.866664
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.634356725044725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7669 %
Double Excitation Contribution (+/-): 0.0340 % / 3.1992 %
||T1||/||T2|| : 5.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.061324 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036254 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055443 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.094101 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.093970 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.041123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution (+/-): 0.1126 % / 99.8589 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.007806 |
| 2 3 | 2 1 | 97 | | 0.007792 |
| 2 3 | 4 1 | 99 | | -0.003761 |
| 3 2 | 1 1 | 65 | | 0.007806 |
| 3 2 | 2 1 | 66 | | -0.007792 |
| 3 2 | 4 1 | 68 | | 0.003761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.369681 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.401505 |
| 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.226321 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.401505 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.399849 |
| 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.226321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8495
Printed all single excitations greater than 0.003373
Printed all double excitations greater than 0.199972
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238701 6.495380
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238701 6.495375
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 -104.794998625506935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8071 %
Double Excitation Contribution (+/-): 0.0339 % / 3.1590 %
||T1||/||T2|| : 5.5064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.968657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060942 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036091 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055107 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.093507 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.093320 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.040677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.6513549174
Total MP2 energy: -105.0076999547
Total CC2 energy: -105.0141992456
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1426373 | 3.88136 | 31305.278 | 94.45 |
| ^1A1 | 2 | 0.1773560 | 4.82610 | 38925.138 | 96.08 |
| ^1A1 | 3 | 0.1987004 | 5.40691 | 43609.697 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0999282 | 2.71918 | 21931.704 | 99.61 |
| ^3A1 | 2 | 0.1281657 | 3.48757 | 28129.111 | 99.27 |
| ^3A1 | 3 | 0.1973840 | 5.37109 | 43320.789 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1544450 | 4.20266 | 33896.765 | 94.23 |
| ^1B1 | 2 | 0.2308547 | 6.28188 | 50666.759 | 94.58 |
| ^1B1 | 3 | 0.2560457 | 6.96736 | 56195.524 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1329706 | 3.61831 | 29183.678 | 99.33 |
| ^3B1 | 2 | 0.2182171 | 5.93799 | 47893.117 | 98.80 |
| ^3B1 | 3 | 0.2448416 | 6.66248 | 53736.514 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1544450 | 4.20266 | 33896.765 | 94.23 |
| ^1B2 | 2 | 0.2308547 | 6.28188 | 50666.759 | 94.58 |
| ^1B2 | 3 | 0.2560457 | 6.96736 | 56195.524 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1329706 | 3.61831 | 29183.678 | 99.33 |
| ^3B2 | 2 | 0.2182171 | 5.93799 | 47893.117 | 98.80 |
| ^3B2 | 3 | 0.2448416 | 6.66248 | 53736.514 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2520763 | 6.85935 | 55324.362 | 94.52 |
| ^1A2 | 2 | 0.4783694 | 13.01709 | 104989.947 | 94.64 |
| ^1A2 | 3 | 0.5334185 | 14.51506 | 117071.822 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2510032 | 6.83014 | 55088.828 | 99.12 |
| ^3A2 | 2 | 0.4762554 | 12.95957 | 104525.975 | 99.12 |
| ^3A2 | 3 | 0.5339958 | 14.53076 | 117198.524 | 99.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8715619031
2 ^1A1 -104.8368432678
3 ^1A1 -104.8154988435
1 ^3A1 -104.9142710506
2 ^3A1 -104.8860335824
3 ^3A1 -104.8168152066
1 ^1B1 -104.8597542173
2 ^1B1 -104.7833445042
3 ^1B1 -104.7581535951
1 ^3B1 -104.8812286237
2 ^3B1 -104.7959821449
3 ^3B1 -104.7693576707
1 ^1B2 -104.8597542173
2 ^1B2 -104.7833445042
3 ^1B2 -104.7581535951
1 ^3B2 -104.8812286237
2 ^3B2 -104.7959821449
3 ^3B2 -104.7693576707
1 ^1A2 -104.7621229032
2 ^1A2 -104.5358298436
3 ^1A2 -104.4807807698
1 ^3A2 -104.7631960763
2 ^3A2 -104.5379438553
3 ^3A2 -104.4802034756
Total SCF energy: -104.6513549174
Total RSTAR energy: -105.0141992456
Total CCSD energy: -105.0245856551
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1398657 | 3.80594 | 30696.977 | 91.01 |
| ^1A1 | 2 | 0.1763195 | 4.79790 | 38697.668 | 92.64 |
| ^1A1 | 3 | 0.1935850 | 5.26772 | 42486.991 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1011760 | 2.75314 | 22205.572 | 99.46 |
| ^3A1 | 2 | 0.1250324 | 3.40231 | 27441.447 | 98.45 |
| ^3A1 | 3 | 0.1929111 | 5.24938 | 42339.089 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1490231 | 4.05512 | 32706.782 | 89.40 |
| ^1B1 | 2 | 0.2267498 | 6.17018 | 49765.831 | 90.36 |
| ^1B1 | 3 | 0.2500865 | 6.80520 | 54887.651 | 89.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1297156 | 3.52974 | 28469.272 | 98.51 |
| ^3B1 | 2 | 0.2145246 | 5.83751 | 47082.709 | 97.78 |
| ^3B1 | 3 | 0.2393765 | 6.51376 | 52537.060 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1490231 | 4.05512 | 32706.782 | 89.40 |
| ^1B2 | 2 | 0.2267498 | 6.17018 | 49765.831 | 90.36 |
| ^1B2 | 3 | 0.2500865 | 6.80520 | 54887.651 | 89.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1297156 | 3.52974 | 28469.272 | 98.51 |
| ^3B2 | 2 | 0.2145246 | 5.83751 | 47082.709 | 97.78 |
| ^3B2 | 3 | 0.2393765 | 6.51376 | 52537.060 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2458453 | 6.68979 | 53956.800 | 89.57 |
| ^1A2 | 2 | 0.4308516 | 11.72407 | 94560.991 | 13.35 |
| ^1A2 | 3 | 0.4780233 | 13.00767 | 104913.978 | 78.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2445401 | 6.65428 | 53670.352 | 97.81 |
| ^3A2 | 2 | 0.4341294 | 11.81326 | 95280.396 | 0.05 |
| ^3A2 | 3 | 0.4679603 | 12.73385 | 102705.403 | 96.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.8847199361
2 ^1A1 -104.8482661062
3 ^1A1 -104.8310006781
1 ^3A1 -104.9234096242
2 ^3A1 -104.8995532216
3 ^3A1 -104.8316745716
1 ^1B1 -104.8755625891
2 ^1B1 -104.7978358444
3 ^1B1 -104.7744991115
1 ^3B1 -104.8948701050
2 ^3B1 -104.8100610448
3 ^3B1 -104.7852091964
1 ^1B2 -104.8755625891
2 ^1B2 -104.7978358444
3 ^1B2 -104.7744991115
1 ^3B2 -104.8948701050
2 ^3B2 -104.8100610448
3 ^3B2 -104.7852091964
1 ^1A2 -104.7787403818
2 ^1A2 -104.5937340721
3 ^1A2 -104.5465623947
1 ^3A2 -104.7800455382
2 ^3A2 -104.5904562221
3 ^3A2 -104.5566254038
Total SCF energy: -104.6513549174
Total RSTAR energy: -105.0245856551
Total CC3 energy: -105.0336992854
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1335121 | 3.63305 | 29302.508 | 87.67 |
| ^1A1 | 2 | 0.1723465 | 4.68979 | 37825.676 | 89.51 |
| ^1A1 | 3 | 0.1870906 | 5.09099 | 41061.635 | 86.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1024440 | 2.78764 | 22483.849 | 99.36 |
| ^3A1 | 2 | 0.1212456 | 3.29926 | 26610.336 | 97.70 |
| ^3A1 | 3 | 0.1865008 | 5.07494 | 40932.185 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1413404 | 3.84607 | 31020.638 | 85.40 |
| ^1B1 | 2 | 0.2196156 | 5.97604 | 48200.053 | 86.44 |
| ^1B1 | 3 | 0.2418950 | 6.58230 | 53089.816 | 85.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1261842 | 3.43365 | 27694.228 | 97.82 |
| ^3B1 | 2 | 0.2087100 | 5.67929 | 45806.557 | 96.80 |
| ^3B1 | 3 | 0.2340000 | 6.36746 | 51357.057 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1413404 | 3.84607 | 31020.638 | 85.40 |
| ^1B2 | 2 | 0.2196156 | 5.97604 | 48200.053 | 86.44 |
| ^1B2 | 3 | 0.2418950 | 6.58230 | 53089.816 | 85.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1261842 | 3.43365 | 27694.228 | 97.82 |
| ^3B2 | 2 | 0.2087100 | 5.67929 | 45806.557 | 96.80 |
| ^3B2 | 3 | 0.2340000 | 6.36746 | 51357.057 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2389140 | 6.50118 | 52435.571 | 86.03 |
| ^1A2 | 2 | 0.3945163 | 10.73534 | 86586.322 | 4.97 |
| ^1A2 | 3 | 0.4681993 | 12.74035 | 102757.874 | 71.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2387007 | 6.49538 | 52388.739 | 96.81 |
| ^3A2 | 2 | 0.3993426 | 10.86666 | 87645.560 | 0.03 |
| ^3A2 | 3 | 0.4456997 | 12.12811 | 97819.786 | 58.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.9001872328
2 ^1A1 -104.8613528207
3 ^1A1 -104.8466087102
1 ^3A1 -104.9312553314
2 ^3A1 -104.9124536741
3 ^3A1 -104.8471985276
1 ^1B1 -104.8923588570
2 ^1B1 -104.8140836848
3 ^1B1 -104.7918042811
1 ^3B1 -104.9075150946
2 ^3B1 -104.8249892527
3 ^3B1 -104.7996993159
1 ^1B2 -104.8923588570
2 ^1B2 -104.8140836848
3 ^1B2 -104.7918042811
1 ^3B2 -104.9075150946
2 ^3B2 -104.8249892527
3 ^3B2 -104.7996993159
1 ^1A2 -104.7947852422
2 ^1A2 -104.6391829702
3 ^1A2 -104.5654999568
1 ^3A2 -104.7949986255
2 ^3A2 -104.6343567250
3 ^3A2 -104.5879995417
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 44571.682 11218.364
Date and time (Linux) : Thu Jan 23 10:38:28 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 22 minutes 59 seconds
Total wall time used in DALTON: 3 hours 7 minutes 1 second
Date and time (Linux) : Thu Jan 23 10:38:28 2020
Host name : nazare013.cluster
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