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Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 11:24:21 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.47694734 Isotope 1
5 : 0.00000000 0.00000000 -0.82305266 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.298627 0.000000 1.000000 0.000000
IC 3.298627 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 153208.92 MHz ( 5.110499 cm-1)
@ Nuclear repulsion energy : 34.615384615385 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.17726276 0.45055695 1.50289623
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.67 seconds
Total CPU time used in HERMIT: 5.02 seconds
Total wall time used in HERMIT: 1.27 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.393356 -7.861911 -1.777043 -0.734880 -0.313903
-0.104006
Huckel EWMO eigenvalues for symmetry : 2
-0.848259 -0.191641
Huckel EWMO eigenvalues for symmetry : 3
-0.848259 -0.191641
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:24:23 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.23 seconds
WALL time used in FORMSUP is 0.64 seconds
@ 1 -121.695037791 5.84D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.959312
@ MULPOP B -0.81; F 0.81;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.522180231 1.71D+00 -8.27D-01 5 1 1 0
Virial theorem: -V/T = 1.923148
@ MULPOP B -0.36; F 0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.594741668 3.54D-01 -7.26D-02 5 1 1 0
Virial theorem: -V/T = 1.945190
@ MULPOP B -0.31; F 0.31;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.601252013 8.77D-02 -6.51D-03 5 1 1 0
Virial theorem: -V/T = 1.941997
@ MULPOP B -0.21; F 0.21;
-----------------------------------------------------------------------------
@ 5 -122.601930050 1.94D-02 -6.78D-04 5 1 1 0
Virial theorem: -V/T = 1.942491
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 6 -122.601997972 4.59D-03 -6.79D-05 5 1 1 0
Virial theorem: -V/T = 1.942451
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 7 -122.602001637 7.82D-04 -3.66D-06 5 1 1 0
Virial theorem: -V/T = 1.942473
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 8 -122.602001750 1.04D-04 -1.13D-07 5 1 1 0
Virial theorem: -V/T = 1.942469
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 9 -122.602001752 1.20D-05 -1.52D-09 5 1 1 0
Virial theorem: -V/T = 1.942469
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 10 -122.602001752 1.29D-06 -1.49D-11 5 1 1 0
Virial theorem: -V/T = 1.942469
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 11 -122.602001752 3.13D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -122.602001751902 3.13D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.48617666 -7.73765879 -1.92798465 -0.98035100 -0.34822793
0.09678770 0.17102030 0.35390455 0.37876446 0.45443702
0.57553084 0.65312657 0.94914625 1.03761183 1.19331259
1.21180039 1.33656072 1.39457910 1.68914863 2.04409007
2.13678202 2.41140986 2.42178781 2.87183719 2.93809039
2 B1 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177
0.87574241 1.23193835 1.24616829 1.44042941 1.71326198
2.17331146 2.66879119 3.34467802 3.50153039 3.87382099
3.94140760 4.05068585 4.68210517 5.22569340 5.42099924
6.20445115
3 B2 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177
0.87574241 1.23193835 1.24616829 1.44042941 1.71326198
2.17331146 2.66879119 3.34467802 3.50153039 3.87382099
3.94140760 4.05068585 4.68210517 5.22569340 5.42099924
6.20445115
4 A2 0.37876446 1.03761183 1.19331259 2.13678202 2.41140986
3.42496950 3.67953684 4.15025406 5.02260698 5.62258351
7.30292868 11.80756687 12.64493736 15.18800426 16.25248824
31.54977854
E(LUMO) : 0.09678770 au (symmetry 1)
- E(HOMO) : -0.34822793 au (symmetry 1)
------------------------------------------
gap : 0.44501563 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.635 0.988
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.602001751902
@ Nuclear repulsion: 34.615384615385
@ Electronic energy: -157.217386367287
@ Final gradient norm: 0.000000313285
Date and time (Linux) : Wed Jan 22 11:24:24 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0007 0.9844 0.0685 0.0349 -0.0041 -0.1052 0.0859
2 B :s 0.0020 0.0087 -0.7446 -0.6562 -0.6657 -0.5914 0.6284
3 B :s -0.0088 0.0150 0.2332 -0.1347 0.1505 -2.9499 3.2493
4 B :s -0.0001 -0.0091 0.4415 0.4596 -0.0423 3.9169 -6.7703
5 B :s -0.0006 -0.0026 0.2176 0.2217 -0.3731 6.0784 -6.1498
6 B :pz 0.0021 0.2073 -0.8915 -1.0793 0.7158 0.2008 -0.2514
7 B :pz -0.0062 -0.1131 0.3145 0.1216 -0.0727 0.8827 0.2448
8 B :pz -0.0013 -0.0998 0.4439 0.5122 -0.1874 -2.1229 -3.0110
9 B :pz -0.0005 -0.0531 0.2263 0.2802 -0.1018 1.0159 1.5249
10 B :dxx 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324
11 B :dyy 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324
12 B :dzz -0.0001 0.0129 -0.0271 -0.0426 0.0061 0.1592 -0.1178
13 B :dxx 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642
14 B :dyy 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642
15 B :dzz 0.0001 -0.0314 -0.0008 -0.0091 0.0557 -0.9700 1.2381
16 B :dxx -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499
17 B :dyy -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499
18 B :dzz 0.0000 -0.0006 -0.0037 -0.0110 0.0496 -1.1698 1.3649
19 B :fxxz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267
20 B :fyyz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267
21 B :fzzz 0.0002 0.0086 -0.0161 -0.0149 0.0067 0.0107 0.0340
22 B :fxxz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309
23 B :fyyz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309
24 B :fzzz 0.0001 -0.0030 -0.0066 -0.0071 0.0120 0.2448 0.2551
25 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532
26 B :g500 0.0001 -0.0003 -0.0000 0.0013 -0.0036 0.0967 -0.1064
27 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959
28 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532
29 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959
30 B :g500 -0.0001 0.0023 -0.0017 -0.0042 -0.0012 0.0436 -0.0403
31 F :s 1.0020 -0.0054 0.0076 -0.0052 0.0011 0.0080 0.0055
32 F :s 0.0134 0.0741 -0.9945 0.0980 0.1777 -0.0564 -0.0709
33 F :s 0.0012 0.0071 0.0012 0.0046 0.0193 -0.1099 -0.1789
34 F :s 0.0037 -0.0851 0.0557 0.3756 -0.0223 -0.5128 -0.0631
35 F :s -0.0070 0.0307 0.1363 0.1453 -0.2194 0.1166 2.7427
36 F :pz -0.0106 -0.0716 0.2465 1.0856 -0.0251 -0.1300 -0.0231
37 F :pz 0.0047 0.0058 -0.0200 0.0237 0.0007 0.0089 0.0632
38 F :pz -0.0015 0.0634 0.0306 -0.3462 0.0399 0.1828 -0.4613
39 F :pz 0.0029 0.0108 -0.0467 -0.1033 0.0931 -0.0390 -0.7201
45 F :dzz -0.0010 0.0171 -0.0205 -0.0273 0.0155 -0.0067 -0.0268
46 F :dxx 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557
47 F :dyy 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557
48 F :dzz 0.0012 -0.0034 -0.0293 0.0380 0.0161 -0.1080 -0.0471
52 F :fxxz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293
53 F :fyyz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293
54 F :fzzz 0.0003 -0.0020 -0.0017 0.0193 -0.0016 -0.0061 0.0127
Orbital 8 9 10 11 12 13 14
1 B :s 0.0314 0.0000 -0.2223 -0.1643 0.2466 0.2139 -0.0000
2 B :s -0.1074 0.0000 -0.7840 -0.3571 1.1897 1.4665 -0.0000
3 B :s -1.7924 0.0000 -7.6737 -7.3817 10.6050 2.2607 -0.0000
4 B :s -19.6466 -0.0000 2.9805 23.8710 15.5439 -39.0558 0.0000
5 B :s -2.9482 -0.0000 7.6434 7.1662 0.2261 -4.8452 0.0000
6 B :pz 0.0286 0.0000 -0.2270 -0.5829 0.3041 0.0536 -0.0000
7 B :pz -6.1071 0.0000 0.3253 0.0954 7.7119 -10.4924 -0.0000
8 B :pz 2.5391 -0.0000 -7.4751 8.9519 -9.8584 8.2910 0.0000
9 B :pz -0.3161 0.0000 1.1390 -1.1541 -0.4342 -0.6892 -0.0000
10 B :dxx -0.0457 0.1367 0.3225 0.3086 -0.2308 -0.3251 -0.2910
11 B :dyy -0.0457 -0.1367 0.3225 0.3086 -0.2308 -0.3251 0.2910
12 B :dzz -0.1882 0.0000 0.2763 0.2574 -0.5303 -0.3366 -0.0000
13 B :dxx 1.0872 -0.7579 -2.3843 -3.1974 0.9425 3.1675 2.1522
14 B :dyy 1.0872 0.7579 -2.3843 -3.1974 0.9425 3.1675 -2.1522
15 B :dzz -0.4694 -0.0000 -2.4455 -2.7220 3.3976 0.1167 0.0000
16 B :dxx 1.6294 0.6626 -1.7297 -2.5552 -0.2299 2.4070 -0.5246
17 B :dyy 1.6294 -0.6626 -1.7297 -2.5552 -0.2299 2.4070 0.5246
18 B :dzz 0.2629 0.0000 -2.8019 -2.1397 -2.2816 1.4553 -0.0000
19 B :fxxz 0.0542 0.0038 0.0304 -0.0792 0.0094 0.0335 0.0050
20 B :fyyz 0.0542 -0.0038 0.0304 -0.0792 0.0094 0.0335 -0.0050
21 B :fzzz -0.0184 -0.0000 0.0174 -0.0860 -0.0398 -0.0719 0.0000
22 B :fxxz -1.0024 0.0287 0.3675 -0.4955 1.9215 -2.2682 0.2587
23 B :fyyz -1.0024 -0.0287 0.3675 -0.4955 1.9215 -2.2682 -0.2587
24 B :fzzz -1.2113 0.0000 0.3136 -0.5177 1.6690 -2.5925 -0.0000
25 B :g500 -0.0360 0.0636 0.1018 0.1242 -0.0389 -0.1296 -0.1620
26 B :g500 -0.0719 -0.0000 0.2036 0.2484 -0.0778 -0.2591 0.0000
27 B :g500 -0.0249 0.0683 0.1987 0.2127 -0.2350 -0.1268 -0.1356
28 B :g500 -0.0360 -0.0636 0.1018 0.1242 -0.0389 -0.1296 0.1620
29 B :g500 -0.0249 -0.0683 0.1987 0.2127 -0.2350 -0.1268 0.1356
30 B :g500 -0.0023 0.0000 0.0907 0.0875 -0.2346 -0.0181 -0.0000
31 F :s 0.0281 0.0000 0.0478 -0.0329 -0.0012 0.0285 -0.0000
32 F :s 0.0613 0.0000 0.3900 -0.3138 -0.0504 0.2308 -0.0000
33 F :s -0.3647 0.0000 -0.5811 0.5703 0.3154 -0.2392 -0.0000
34 F :s 1.7412 -0.0000 -0.7071 0.4734 -0.2392 1.9716 0.0000
35 F :s 21.5761 0.0000 12.5330 -12.8813 -25.3080 32.8696 -0.0000
36 F :pz 0.1811 -0.0000 0.2170 0.0228 -0.1258 -0.1868 0.0000
37 F :pz 0.0263 -0.0000 0.0749 -0.1483 -0.0049 -0.0603 0.0000
38 F :pz -2.0590 0.0000 -0.5937 1.2588 1.9271 -2.4226 -0.0000
39 F :pz -3.9609 -0.0000 -1.0732 1.9457 11.9239 -5.4472 0.0000
40 F :dxx -0.0117 0.0013 -0.0160 0.0149 0.0038 -0.0110 0.0067
41 F :dyy -0.0117 -0.0013 -0.0160 0.0149 0.0038 -0.0110 -0.0067
42 F :dzz -0.0079 -0.0000 -0.0168 0.0029 -0.0057 -0.0050 0.0000
43 F :dxx -0.0248 0.0042 -0.0406 0.0421 0.0094 -0.0225 0.0084
44 F :dyy -0.0248 -0.0042 -0.0406 0.0421 0.0094 -0.0225 -0.0084
45 F :dzz -0.0211 -0.0000 -0.0417 0.0421 0.0740 0.0150 0.0000
46 F :dxx -0.4215 -0.0064 -0.6288 0.6031 0.4141 -0.4660 -0.0614
47 F :dyy -0.4215 0.0064 -0.6288 0.6031 0.4141 -0.4660 0.0614
48 F :dzz -0.1938 -0.0000 -0.5708 0.3342 -0.4199 -0.2301 0.0000
52 F :fxxz 0.0671 0.0041 0.0426 -0.0865 0.0076 0.0622 0.0103
53 F :fyyz 0.0671 -0.0041 0.0426 -0.0865 0.0076 0.0622 -0.0103
54 F :fzzz 0.0640 -0.0000 0.0372 -0.0427 0.0416 0.0751 0.0000
56 F :g500 -0.0109 0.0000 -0.0119 0.0128 0.0073 -0.0101 -0.0000
57 F :g500 -0.0039 0.0002 -0.0128 0.0076 -0.0010 -0.0007 0.0021
59 F :g500 -0.0039 -0.0002 -0.0128 0.0076 -0.0010 -0.0007 -0.0021
Orbital 15
10 B :dxx 0.2184
11 B :dyy -0.2184
13 B :dxx -1.0626
14 B :dyy 1.0626
16 B :dxx 0.2445
17 B :dyy -0.2445
19 B :fxxz 0.0263
20 B :fyyz -0.0263
22 B :fxxz 0.5940
23 B :fyyz -0.5940
25 B :g500 0.0890
27 B :g500 0.1634
28 B :g500 -0.0890
29 B :g500 -0.1634
46 F :dxx -0.3207
47 F :dyy 0.3207
52 F :fxxz 0.0528
53 F :fyyz -0.0528
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 0.0000
2 B :px 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 -0.0000
3 B :px 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 -0.0000
4 B :px 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 -0.0000
5 B :dxz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000
6 B :dxz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 0.0000
7 B :dxz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000
8 B :fxxx -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263
9 B :fxyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790
10 B :fxzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000
11 B :fxxx -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179
12 B :fxyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536
13 B :fxzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 0.0000
14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054
15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163
16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000
17 F :px -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000
18 F :px -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000
19 F :px 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000
20 F :px 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000
21 F :dxz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000
22 F :dxz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000
23 F :dxz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000
27 F :fxxx -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016
28 F :fxyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047
29 F :fxzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000
32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000
Orbital 8 9 10 11
1 B :px 0.0792 -0.9460 0.5804 -0.0766
2 B :px -2.4851 4.7134 3.1332 -3.3126
3 B :px -6.6412 -5.9471 4.7586 -7.6977
4 B :px 0.3813 1.1278 -0.3772 0.3382
5 B :dxz -1.3872 -0.0328 -0.4092 -0.3558
6 B :dxz 3.0553 3.7413 7.5630 -2.6221
7 B :dxz -1.8934 1.2326 0.8093 -0.8518
8 B :fxxx 0.1342 0.0351 -0.0687 0.2135
9 B :fxyy 0.1342 0.0351 -0.0687 0.2135
10 B :fxzz -0.2003 0.2264 0.1862 -0.0353
11 B :fxxx 0.7311 1.1868 -0.4876 0.7841
12 B :fxyy 0.7311 1.1868 -0.4876 0.7841
13 B :fxzz -0.3217 2.5054 1.4359 0.6588
14 B :g500 -0.4047 -0.1368 -0.4013 0.1335
15 B :g500 -0.4047 -0.1368 -0.4013 0.1335
16 B :g500 -0.5221 -0.0303 -0.2555 0.1426
17 F :px -0.3152 -0.1419 -0.5333 0.4466
18 F :px -0.3634 1.0626 1.6718 1.0946
19 F :px 4.1715 -6.2700 -9.7578 -2.4619
20 F :px 3.7091 -4.6414 -4.4162 4.4272
21 F :dxz -0.0241 0.0284 0.0185 -0.0504
22 F :dxz 0.0410 0.0127 -0.0844 0.0127
23 F :dxz -1.3967 0.9506 0.5323 -2.5068
24 F :fxxx -0.0021 0.0100 0.0144 0.0171
25 F :fxyy -0.0021 0.0100 0.0144 0.0171
26 F :fxzz 0.0010 0.0042 0.0155 0.0095
27 F :fxxx -0.1466 0.4265 0.6801 0.4255
28 F :fxyy -0.1466 0.4265 0.6801 0.4255
29 F :fxzz -0.0276 0.3825 0.6116 0.7095
30 F :g500 -0.0153 0.0105 0.0288 -0.0109
31 F :g500 -0.0153 0.0105 0.0288 -0.0109
32 F :g500 -0.0293 0.0124 0.0268 -0.0373
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 -0.0000
2 B :py 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 0.0000
3 B :py 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 0.0000
4 B :py 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 0.0000
5 B :dyz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000
6 B :dyz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 -0.0000
7 B :dyz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000
8 B :fxxy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790
9 B :fyyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263
10 B :fyzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000
11 B :fxxy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536
12 B :fyyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179
13 B :fyzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 -0.0000
14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163
15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054
16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000
17 F :py -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000
18 F :py -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000
19 F :py 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000
20 F :py 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000
21 F :dyz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000
22 F :dyz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000
23 F :dyz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000
27 F :fxxy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047
28 F :fyyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016
29 F :fyzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000
32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000
Orbital 8 9 10 11
1 B :py 0.0792 -0.9460 0.5804 -0.0766
2 B :py -2.4851 4.7134 3.1332 -3.3126
3 B :py -6.6412 -5.9471 4.7586 -7.6977
4 B :py 0.3813 1.1278 -0.3772 0.3382
5 B :dyz -1.3872 -0.0328 -0.4092 -0.3558
6 B :dyz 3.0553 3.7413 7.5630 -2.6221
7 B :dyz -1.8934 1.2326 0.8093 -0.8518
8 B :fxxy 0.1342 0.0351 -0.0687 0.2135
9 B :fyyy 0.1342 0.0351 -0.0687 0.2135
10 B :fyzz -0.2003 0.2264 0.1862 -0.0353
11 B :fxxy 0.7311 1.1868 -0.4876 0.7841
12 B :fyyy 0.7311 1.1868 -0.4876 0.7841
13 B :fyzz -0.3217 2.5054 1.4359 0.6588
14 B :g500 -0.4047 -0.1368 -0.4013 0.1335
15 B :g500 -0.4047 -0.1368 -0.4013 0.1335
16 B :g500 -0.5221 -0.0303 -0.2555 0.1426
17 F :py -0.3152 -0.1419 -0.5333 0.4466
18 F :py -0.3634 1.0626 1.6718 1.0946
19 F :py 4.1715 -6.2700 -9.7578 -2.4619
20 F :py 3.7091 -4.6414 -4.4162 4.4272
21 F :dyz -0.0241 0.0284 0.0185 -0.0504
22 F :dyz 0.0410 0.0127 -0.0844 0.0127
23 F :dyz -1.3967 0.9506 0.5323 -2.5068
24 F :fxxy -0.0021 0.0100 0.0144 0.0171
25 F :fyyy -0.0021 0.0100 0.0144 0.0171
26 F :fyzz 0.0010 0.0042 0.0155 0.0095
27 F :fxxy -0.1466 0.4265 0.6801 0.4255
28 F :fyyy -0.1466 0.4265 0.6801 0.4255
29 F :fyzz -0.0276 0.3825 0.6116 0.7095
30 F :g500 -0.0153 0.0105 0.0288 -0.0109
31 F :g500 -0.0153 0.0105 0.0288 -0.0109
32 F :g500 -0.0293 0.0124 0.0268 -0.0373
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2734 -0.5820 -0.4368 -0.2140 -1.6742 -0.0000 -0.4200
2 B :dxy -1.5158 4.3044 2.1252 3.6269 6.0772 0.0000 0.1063
3 B :dxy 1.3251 -1.0492 -0.4889 -0.3713 -0.7863 -0.0000 -0.0512
4 B :fxyz 0.0077 0.0100 -0.0526 0.4476 -0.3281 0.0000 0.0354
5 B :fxyz 0.0575 0.5173 -1.1879 1.1401 -0.4246 0.0000 -0.8050
6 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 -0.2891 0.0252
7 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 0.2891 0.0252
8 B :g500 0.1366 -0.2712 -0.3269 0.0627 -0.8437 -0.0000 -0.9894
9 F :dxy 0.0026 0.0135 -0.0045 -0.0211 -0.0040 -0.0000 0.0379
10 F :dxy 0.0083 0.0168 0.0035 -0.0899 -0.0213 0.0000 -0.0897
11 F :dxy -0.0129 -0.1228 0.6413 -2.6835 1.2201 -0.0000 1.5319
12 F :fxyz -0.0020 -0.0039 0.0114 -0.0215 0.0215 0.0000 0.0209
13 F :fxyz 0.0082 0.0206 -0.1057 0.3190 -0.1630 0.0000 -0.3579
14 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 0.0027 0.0357
15 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 -0.0027 0.0357
16 F :g500 0.0004 0.0043 -0.0013 -0.0147 0.0073 -0.0000 0.0366
Orbital 8 9 10
1 B :dxy 0.4338 0.0172 -0.6322
2 B :dxy 2.0089 5.3280 -0.9628
3 B :dxy -0.1096 -0.5097 0.0344
4 B :fxyz 1.8213 -0.5345 -0.4065
5 B :fxyz 0.5964 -0.1077 -0.5126
6 B :g500 -0.1783 -0.6959 0.0090
7 B :g500 -0.1783 -0.6959 0.0090
8 B :g500 0.8028 -0.8661 0.0138
9 F :dxy 0.0038 0.0276 -0.1722
10 F :dxy 0.2384 -0.0442 -0.0112
11 F :dxy -2.9415 0.6928 1.8827
12 F :fxyz -0.0277 0.0147 0.0828
13 F :fxyz 0.5327 -0.3888 -1.2344
14 F :g500 -0.0122 0.0165 -0.1072
15 F :g500 -0.0122 0.0165 -0.1072
16 F :g500 -0.0758 0.0273 -0.0897
Total CPU time used in SIRIUS : 2.74 seconds
Total wall time used in SIRIUS : 1.01 seconds
Date and time (Linux) : Wed Jan 22 11:24:24 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4862
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7377
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -122.9325846558206905
Iter. 1: Coupled cluster CC2 energy : -122.9325615883797980
Iter. 2: Coupled cluster CC2 energy : -122.9340077259696216
Iter. 3: Coupled cluster CC2 energy : -122.9341372962551304
Iter. 4: Coupled cluster CC2 energy : -122.9340898156245885
Iter. 5: Coupled cluster CC2 energy : -122.9340871757549820
Iter. 6: Coupled cluster CC2 energy : -122.9340891926678410
Iter. 7: Coupled cluster CC2 energy : -122.9340890941440847
Iter. 8: Coupled cluster CC2 energy : -122.9340890498743164
Iter. 9: Coupled cluster CC2 energy : -122.9340890662684416
Iter. 10: Coupled cluster CC2 energy : -122.9340890688858536
CC2 energy converged to within 0.10D-07 is -122.934089068886
Final 2-norm of the CC vector function: 1.98899405D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.6020017519
Total MP2 energy: -122.9325846558
Total CC2 energy: -122.9340890689
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655559545 7.2261451071
2 0.3350718985 9.1177701683
3 0.4802497146 13.0682595011
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.668533114388183
@@ 1 2 -122.599017170376669
@@ 1 3 -122.453839354269846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4567 %
Double Excitation Contribution : 2.5433 %
||T1||/||T2|| : 6.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.972611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076901 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.053663 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.050783 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6979 %
Double Excitation Contribution : 2.3021 %
||T1||/||T2|| : 6.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.974529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.058933 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.084518 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.037306 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4255 %
Double Excitation Contribution : 2.5745 %
||T1||/||T2|| : 6.1516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.976915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.040433 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.072356 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034528 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.036262 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.046039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197409
Printed all double excitations greater than 0.032091
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446515783 6.6573080959
2 0.2999224956 8.1613062609
3 0.4431651878 12.0591381949
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.689437490542502
@@ 1 2 -122.634166573288738
@@ 1 3 -122.490923881042974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4923 %
Double Excitation Contribution (+/-): 0.0833 % / 0.4244 %
||T1||/||T2|| : 13.9985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.957256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.027916 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024961 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017980 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014711 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5891 %
Double Excitation Contribution (+/-): 0.0500 % / 0.3609 %
||T1||/||T2|| : 15.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030615 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017238 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015117 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022843 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.013152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4823 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4445 %
||T1||/||T2|| : 13.8622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.961541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.035875 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.022249 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.014533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014390
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2689237570 7.3177876737
2 0.4398255446 11.9682618785
3 0.5377423939 14.6327148851
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.665165311930693
@@ 2 2 -122.494263524321056
@@ 2 3 -122.396346675032007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6793 %
Double Excitation Contribution : 3.3207 %
||T1||/||T2|| : 5.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085991 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.079824 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063000 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042148 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7144 %
Double Excitation Contribution : 2.2856 %
||T1||/||T2|| : 6.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.973350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5139 %
Double Excitation Contribution : 3.4861 %
||T1||/||T2|| : 5.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.969833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073154 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.066657 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.049683 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.056049 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049901 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.040269 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.042498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037342
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226104087 6.0575373609
2 0.3682667119 10.0210469905
3 0.5309213692 14.4471053630
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.711478660161447
@@ 2 2 -122.565822356941297
@@ 2 3 -122.403167699671030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6338 %
Double Excitation Contribution (+/-): 0.0519 % / 0.3143 %
||T1||/||T2|| : 16.4948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.885928 |
| 2 1 | 2 3 | 64 | | 0.423656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.020127 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.022788 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.014386 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015218 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.012445 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.0695 % / 0.4319 %
||T1||/||T2|| : 14.0880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.434540 |
| 2 1 | 2 3 | 64 | | 0.864955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018156 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024862 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.020006 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4265 %
Double Excitation Contribution (+/-): 0.0738 % / 0.4997 %
||T1||/||T2|| : 13.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.969913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.025767 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.030702 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018966 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016642 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015146
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2689237570 7.3177876737
2 0.4398255446 11.9682618785
3 0.5377423939 14.6327148851
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.665165311930664
@@ 3 2 -122.494263524320957
@@ 3 3 -122.396346675032660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6793 %
Double Excitation Contribution : 3.3207 %
||T1||/||T2|| : 5.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085991 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.079824 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063000 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042148 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7144 %
Double Excitation Contribution : 2.2856 %
||T1||/||T2|| : 6.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.973350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5139 %
Double Excitation Contribution : 3.4861 %
||T1||/||T2|| : 5.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.969833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073154 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.066657 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.049683 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.056049 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049901 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.040269 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.042498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037342
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226104087 6.0575373609
2 0.3682667119 10.0210469905
3 0.5309213692 14.4471053630
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.711478660161433
@@ 3 2 -122.565822356941197
@@ 3 3 -122.403167699671698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6338 %
Double Excitation Contribution (+/-): 0.0519 % / 0.3143 %
||T1||/||T2|| : 16.4948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.885928 |
| 3 1 | 2 3 | 64 | | 0.423656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.020127 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.022788 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.014386 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015218 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.012445 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.0695 % / 0.4319 %
||T1||/||T2|| : 14.0880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.434540 |
| 3 1 | 2 3 | 64 | | 0.864955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018156 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024862 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.020006 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4265 %
Double Excitation Contribution (+/-): 0.0738 % / 0.4997 %
||T1||/||T2|| : 13.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.969913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.025767 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.030702 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018966 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016642 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015146
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4711224436 12.8198938238
2 0.8871015692 24.1392616324
3 0.8915251316 24.2596328876
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.462966625248043
@@ 4 2 -122.046987499699966
@@ 4 3 -122.042563937330627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3124 %
Double Excitation Contribution : 3.6876 %
||T1||/||T2|| : 5.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.073543 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.042395 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.042395 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.042675 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.067769 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.053728 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.064082 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042541 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.040001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9924 %
Double Excitation Contribution : 12.0076 %
||T1||/||T2|| : 2.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.618144 |
| 3 2 | 1 1 | 49 | | -0.618140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.275400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.187609
Printed all double excitations greater than 0.069304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5557 %
Double Excitation Contribution : 4.4443 %
||T1||/||T2|| : 4.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.640448 |
| 3 2 | 1 1 | 49 | | 0.640418 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.039254 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.011525 |
| 3 2 1 1 | 4 1 3 3 | 66 63 | 10234 | 0.008991 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | 0.009789 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.039265 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.011503 |
| 3 2 1 1 | 1 4 3 3 | 63 66 | 10723 | -0.008995 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | -0.009779 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.009984 |
| 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | 0.009972 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | 10262 | 0.009180 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.015996 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014052 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.009984 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.009972 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.015995 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.014052 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.015995 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.014053 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009984 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.009973 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | 17939 | -0.009181 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.015994 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014054 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.009984 |
| 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | 0.009973 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010844 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | 37800 | -0.008536 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.010222 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.009866 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.038876 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.009860 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.037646 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | 37913 | -0.009848 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.017484 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.008550 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010844 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | 44837 | 0.008536 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.010223 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.009868 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.038874 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.009858 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.037648 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | 44950 | 0.009849 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.017485 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.009859 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.020925 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015927 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.022997 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.012602 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.018450 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | 0.015259 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | -0.015315 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.026782 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.019518 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036201 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.026503 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.016381 |
| 3 1 2 1 | 22 46 1 2 | 70 101 | 37966 | 0.009066 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.015220 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.020927 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015928 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.022998 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.012603 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.018451 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | -0.015260 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | 0.015315 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.026785 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.017870 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.032793 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.023107 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | -0.015524 |
| 3 1 2 1 | 19 55 1 3 | 67 165 | 45003 | -0.008476 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.012762 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.009859 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.026782 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.017870 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.032792 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.023106 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.015523 |
| 2 1 3 1 | 22 46 1 2 | 101 101 | 37997 | 0.008476 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.012762 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.026785 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.019518 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036202 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.026505 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | -0.016382 |
| 2 1 3 1 | 19 55 1 3 | 98 165 | 45034 | -0.009066 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.015220 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.008549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.008433
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4576800623 12.4541080206
2 0.8804196210 23.9574365737
3 0.8877628109 24.1572549349
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.476409006579999
@@ 4 2 -122.053669447862376
@@ 4 3 -122.046326257980056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5502 %
Double Excitation Contribution (+/-): 0.0594 % / 0.3904 %
||T1||/||T2|| : 14.8770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.991526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.024482 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.024182 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019101 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.016148 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.016186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.013413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5155 %
Double Excitation Contribution (+/-): 0.4402 % / 1.0443 %
||T1||/||T2|| : 8.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.631174 |
| 2 3 | 2 1 | 81 | | 0.216935 |
| 3 2 | 1 1 | 49 | | 0.631202 |
| 3 2 | 2 1 | 50 | | 0.216952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.019461 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005599 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | -0.005091 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.019476 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005595 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | 0.005089 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005265 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006462 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004878 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.004877 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.008187 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007287 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.008185 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007287 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.004877 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.004877 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005267 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006462 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005277 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (+) 37804 | -0.004899 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | 0.004987 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.015128 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018553 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.015043 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.018167 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | 0.006803 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | -0.008518 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005854 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007044 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005277 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (+) 44841 | -0.004898 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | 0.004986 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.015124 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018548 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.015045 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.018170 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | 0.006804 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.008518 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009231 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010117 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007034 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007730 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.010391 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.011140 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.005320 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.006102 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.008164 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008976 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.007273 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.007415 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.006666 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.007461 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.012664 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.009392 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017439 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013100 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.008023 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.007508 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009229 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010114 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007032 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007728 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.010390 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.011139 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.005320 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.006103 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.008165 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.008978 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.007273 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.007415 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.006664 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.007460 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.011139 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.008217 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.015513 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011140 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.007523 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.006205 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.011143 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005003 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.008218 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012841 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.015513 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010604 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011139 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007551 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.007523 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005918 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.006206 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.012659 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.009391 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017438 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.013102 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.008022 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.007506 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005857 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007045 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005917 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005001 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012841 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.010605 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.004874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9876 %
Double Excitation Contribution (+/-): 0.4686 % / 3.5437 %
||T1||/||T2|| : 4.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.642255 |
| 3 2 | 1 1 | 49 | | 0.642276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.153848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040062
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -122.9340890688858536
Iter. 1: Coupled cluster CCSD energy : -122.9377865849625948
Iter. 2: Coupled cluster CCSD energy : -122.9424495086513929
Iter. 3: Coupled cluster CCSD energy : -122.9421391843419400
Iter. 4: Coupled cluster CCSD energy : -122.9420324594382379
Iter. 5: Coupled cluster CCSD energy : -122.9420416749293707
Iter. 6: Coupled cluster CCSD energy : -122.9420402208350396
Iter. 7: Coupled cluster CCSD energy : -122.9420399406805160
Iter. 8: Coupled cluster CCSD energy : -122.9420400733363010
Iter. 9: Coupled cluster CCSD energy : -122.9420400862103122
Iter. 10: Coupled cluster CCSD energy : -122.9420400898166008
CCSD energy converged to within 0.10D-07 is -122.942040089817
Final 2-norm of the CC vector function: 5.35832498D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.6020017519
Total RSTAR energy: -122.9340890689
Total CCSD energy: -122.9420400898
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2645549386 7.1989060784
2 0.3320217420 9.0347711885
3 0.4775677047 12.9952782987
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.677485151232915
@@ 1 2 -122.610018347782599
@@ 1 3 -122.464472385124296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0020 %
Double Excitation Contribution : 3.9980 %
||T1||/||T2|| : 4.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.965596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.085844 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073012 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.074702 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.064537 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043260 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7869 %
Double Excitation Contribution : 4.2131 %
||T1||/||T2|| : 4.7682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082516 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107451 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057828 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072225 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4601 %
Double Excitation Contribution : 4.5399 %
||T1||/||T2|| : 4.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.966396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.051016 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.103517 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.047393 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.049106 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.066084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042614
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2452568611 6.6737786789
2 0.3002594936 8.1704764433
3 0.4427297530 12.0472894112
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.696783228667329
@@ 1 2 -122.641780596205194
@@ 1 3 -122.499310336776361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2362 %
Double Excitation Contribution (+/-): 0.0835 % / 0.6802 %
||T1||/||T2|| : 11.3987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.958610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.036014 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029956 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.022708 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.020884 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3010 %
Double Excitation Contribution (+/-): 0.0465 % / 0.6525 %
||T1||/||T2|| : 11.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.040908 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026129 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022477 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029755 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1346 %
Double Excitation Contribution (+/-): 0.0717 % / 0.7937 %
||T1||/||T2|| : 10.7031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.960799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.047446 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032847 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021307 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.021458 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018605
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2664058281 7.2492713441
2 0.4387044678 11.9377558290
3 0.5328094130 14.4984816482
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.675634261718727
@@ 2 2 -122.503335621976618
@@ 2 3 -122.409230676801343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6746 %
Double Excitation Contribution : 5.3254 %
||T1||/||T2|| : 4.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.963069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101540 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.102995 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079356 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061444 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.061527 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3229 %
Double Excitation Contribution : 3.6771 %
||T1||/||T2|| : 5.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.966148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052316 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.040890 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.043711 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041584 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9268 %
Double Excitation Contribution : 7.0732 %
||T1||/||T2|| : 3.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.949811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111567 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058074 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.085030 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.077831 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060120 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.056581 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.103113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053191
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229984749 6.0680971778
2 0.3675090160 10.0004290359
3 0.5282731076 14.3750424978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.719041614950243
@@ 2 2 -122.574531073783220
@@ 2 3 -122.413766982247765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3596 %
Double Excitation Contribution (+/-): 0.0513 % / 0.5891 %
||T1||/||T2|| : 12.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.887612 |
| 2 1 | 2 3 | 64 | | 0.417235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028753 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032405 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021697 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022305 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019272 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.0688 % / 0.8099 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.424172 |
| 2 1 | 2 3 | 64 | | 0.868078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023124 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.039277 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029834 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026186 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.0710 % / 1.0360 %
||T1||/||T2|| : 9.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.968140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.034653 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.045353 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027174 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.023378 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025234 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2664058281 7.2492713441
2 0.4387044678 11.9377558290
3 0.5328094130 14.4984816483
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.675634261718685
@@ 3 2 -122.503335621976504
@@ 3 3 -122.409230676800036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6746 %
Double Excitation Contribution : 5.3254 %
||T1||/||T2|| : 4.2164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.963069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101540 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.102995 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079356 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061444 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.061527 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3229 %
Double Excitation Contribution : 3.6771 %
||T1||/||T2|| : 5.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.966148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052316 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.040890 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.043711 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041584 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9268 %
Double Excitation Contribution : 7.0732 %
||T1||/||T2|| : 3.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.949811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111567 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058074 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.085030 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.077831 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060120 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.056581 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.103113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053191
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229984749 6.0680971778
2 0.3675090160 10.0004290359
3 0.5282731076 14.3750424979
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.719041614950243
@@ 3 2 -122.574531073783049
@@ 3 3 -122.413766982246642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3596 %
Double Excitation Contribution (+/-): 0.0513 % / 0.5891 %
||T1||/||T2|| : 12.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.887612 |
| 3 1 | 2 3 | 64 | | 0.417235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028753 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032405 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021697 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022305 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019272 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.0688 % / 0.8099 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.424172 |
| 3 1 | 2 3 | 64 | | 0.868078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023124 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.039277 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029834 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026186 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.0710 % / 1.0360 %
||T1||/||T2|| : 9.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.968140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.034653 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.045353 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027174 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.023378 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025234 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4620586323 12.5732549702
2 0.6629638070 18.0401628683
3 0.7513473894 20.4452024868
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.479981457548035
@@ 4 2 -122.279076282863443
@@ 4 3 -122.190692700464112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5214 %
Double Excitation Contribution : 9.4786 %
||T1||/||T2|| : 3.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.947872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.124921 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.113004 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.113004 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.099240 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.085145 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.074787 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.061575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1585 %
Double Excitation Contribution : 93.8415 %
||T1||/||T2|| : 0.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.077662 |
| 3 2 | 1 1 | 49 | | 0.077662 |
| 4 1 | 1 3 | 33 | | -0.204913 |
| 4 1 | 3 3 | 35 | | 0.070637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.641048 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.442036 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.442036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.049633
Printed all double excitations greater than 0.193744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2581 %
Double Excitation Contribution : 97.7419 %
||T1||/||T2|| : 0.1520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.104438 |
| 3 2 | 1 1 | 49 | | -0.104438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.642834 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.642834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.030054
Printed all double excitations greater than 0.197729
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4553139665 12.3897232794
2 0.6360652940 17.3082170987
3 0.7571550009 20.6032356359
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.486726123287909
@@ 4 2 -122.305974795777999
@@ 4 3 -122.184885088917994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.0612 % / 0.8714 %
||T1||/||T2|| : 10.3067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.989254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.038106 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038299 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030598 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.025900 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021060 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7751 %
Double Excitation Contribution (+/-): 0.2207 % / 95.0042 %
||T1||/||T2|| : 0.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.137143 |
| 2 3 | 2 1 | 81 | | 0.063058 |
| 3 2 | 1 1 | 49 | | -0.137143 |
| 3 2 | 2 1 | 50 | | -0.063058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.627504 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.456810 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.456810 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.226733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.043704
Printed all double excitations greater than 0.195166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2732 %
Double Excitation Contribution (+/-): 0.2145 % / 87.5123 %
||T1||/||T2|| : 0.3740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.221906 |
| 3 2 | 1 1 | 49 | | -0.221906 |
| 4 1 | 1 3 | 33 | | 0.101512 |
| 4 1 | 2 3 | 34 | | 0.076778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.604781 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.604781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.070066
Printed all double excitations greater than 0.187325
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -122.9420400898166008
Iter. 1: Coupled cluster CC3 energy : -122.9503196985815663
Iter. 2: Coupled cluster CC3 energy : -122.9504059170918566
Iter. 3: Coupled cluster CC3 energy : -122.9505961557512137
Iter. 4: Coupled cluster CC3 energy : -122.9506197506759264
Iter. 5: Coupled cluster CC3 energy : -122.9506129955045139
Iter. 6: Coupled cluster CC3 energy : -122.9506134460083331
Iter. 7: Coupled cluster CC3 energy : -122.9506135863233141
Iter. 8: Coupled cluster CC3 energy : -122.9506135119939501
Iter. 9: Coupled cluster CC3 energy : -122.9506135207107178
CC3 energy converged to within 0.10D-07 is -122.950613520711
Final 2-norm of the CC vector function: 3.89490293D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.6020017519
Total RSTAR energy: -122.9420400898
Total CC3 energy: -122.9506135207
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.477568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634386700 7.1685308638
2 0.3310005344 9.0069827142
3 0.4762963978 12.9606842797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.687174850760016
@@ 1 2 -122.619612986347889
@@ 1 3 -122.474317122861137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution : 4.6640 %
||T1||/||T2|| : 4.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095935 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076806 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079361 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071636 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043443 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3804 %
Double Excitation Contribution : 4.6196 %
||T1||/||T2|| : 4.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.087697 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111996 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059963 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074482 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7001 %
Double Excitation Contribution : 5.2999 %
||T1||/||T2|| : 4.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.962488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052520 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109094 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049322 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050364 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046043
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= 0.476296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263439 7.168538
2 0.331001 9.006988
3 0.476297 12.960697
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.474316637337708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution : 4.6640 %
||T1||/||T2|| : 4.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095935 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076806 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079361 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071636 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043443 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3804 %
Double Excitation Contribution : 4.6196 %
||T1||/||T2|| : 4.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.087697 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111996 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059963 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074482 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7001 %
Double Excitation Contribution : 5.2999 %
||T1||/||T2|| : 4.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.962488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052520 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109094 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049322 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050364 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046043
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= 0.331001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263528 7.170954
2 0.331055 9.008474
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.619558190041005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3707 %
Double Excitation Contribution : 4.6293 %
||T1||/||T2|| : 4.5389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.962133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095336 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076583 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079122 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071289 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043438 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3992 %
Double Excitation Contribution : 4.6008 %
||T1||/||T2|| : 4.5536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.087411 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111752 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059873 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074410 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042899
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263567 7.172025
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.687046458608179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3863 %
Double Excitation Contribution : 4.6137 %
||T1||/||T2|| : 4.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.962218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095074 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076479 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079004 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071126 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043435 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042959
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.442730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448285092 6.6621226302
2 0.3005837628 8.1793002556
3 0.4423215388 12.0361813356
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.705785011479350
@@ 1 2 -122.650029757955338
@@ 1 3 -122.508291981948304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1165 %
Double Excitation Contribution (+/-): 0.1010 % / 0.7825 %
||T1||/||T2|| : 10.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.958641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038954 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032290 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023771 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021569 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.0563 % / 0.7320 %
||T1||/||T2|| : 11.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044160 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027193 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024222 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030375 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0856 % / 0.9239 %
||T1||/||T2|| : 9.9025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.960886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.052368 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.034423 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023175 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.021860 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
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= 0.442322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244828 6.662121
2 0.300584 8.179297
3 0.442321 12.036180
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.508292038859338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1165 %
Double Excitation Contribution (+/-): 0.1010 % / 0.7825 %
||T1||/||T2|| : 10.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.958641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038954 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032290 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023771 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021569 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.0563 % / 0.7320 %
||T1||/||T2|| : 11.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044160 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027193 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024222 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030375 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0856 % / 0.9239 %
||T1||/||T2|| : 9.9025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.960886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.052368 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.034423 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023175 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.021860 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
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= 0.300584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244884 6.663634
2 0.300595 8.179593
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.650019003499310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1003 % / 0.7785 %
||T1||/||T2|| : 10.6207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.958662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038813 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032180 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023724 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021543 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2151 %
Double Excitation Contribution (+/-): 0.0558 % / 0.7291 %
||T1||/||T2|| : 11.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044022 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027155 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024167 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030346 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017719
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244911 6.664360
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.705702778009098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1237 %
Double Excitation Contribution (+/-): 0.1000 % / 0.7763 %
||T1||/||T2|| : 10.6358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.958677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038735 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032125 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023703 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021527 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.532809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654375549 7.2229232889
2 0.4377119816 11.9107489048
3 0.5310171623 14.4497120262
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.685175965856558
@@ 2 2 -122.512901539104462
@@ 2 3 -122.419596358382492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9750 %
Double Excitation Contribution : 6.0250 %
||T1||/||T2|| : 3.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.959278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112091 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108195 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8274 %
Double Excitation Contribution : 4.1726 %
||T1||/||T2|| : 4.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.963670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042288 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.046221 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.042289 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2448 %
Double Excitation Contribution : 8.7552 %
||T1||/||T2|| : 3.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.940628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.117487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059178
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= 0.531017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265438 7.222943
2 0.437713 11.910778
3 0.531019 14.449753
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.419594863708710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9750 %
Double Excitation Contribution : 6.0250 %
||T1||/||T2|| : 3.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.959278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112090 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108196 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8274 %
Double Excitation Contribution : 4.1726 %
||T1||/||T2|| : 4.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.963670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042288 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.046221 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.042289 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2448 %
Double Excitation Contribution : 8.7552 %
||T1||/||T2|| : 3.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.940629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.117487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059178
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= 0.437713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265485 7.224223
2 0.437775 11.912477
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.512838039609264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9982 %
Double Excitation Contribution : 6.0018 %
||T1||/||T2|| : 3.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.959405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111701 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108006 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083380 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065635 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062509 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193905
Printed all double excitations greater than 0.048997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8427 %
Double Excitation Contribution : 4.1573 %
||T1||/||T2|| : 4.8015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.963754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063356 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042234 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.046173 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.042268 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040779
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265568 7.226476
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.685045414760424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0366 %
Double Excitation Contribution : 5.9634 %
||T1||/||T2|| : 3.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.959621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111063 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107704 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083149 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065408 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062475 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193945
Printed all double excitations greater than 0.048840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.528273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231890693 6.0732835152
2 0.3673435702 9.9959270245
3 0.5276137146 14.3570995035
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.727424451446566
@@ 2 2 -122.583269950555930
@@ 2 3 -122.422999806071374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.0605 % / 0.6650 %
||T1||/||T2|| : 11.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888079 |
| 2 1 | 2 3 | 64 | | 0.414981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9858 %
Double Excitation Contribution (+/-): 0.0818 % / 0.9324 %
||T1||/||T2|| : 9.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.422010 |
| 2 1 | 2 3 | 64 | | 0.868251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.043722 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031218 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027841 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6994 %
Double Excitation Contribution (+/-): 0.0844 % / 1.2162 %
||T1||/||T2|| : 8.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.967208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022809
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= 0.527614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223189 6.073283
2 0.367344 9.995925
3 0.527614 14.357099
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.422999827518836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.0605 % / 0.6650 %
||T1||/||T2|| : 11.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888080 |
| 2 1 | 2 3 | 64 | | 0.414980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9858 %
Double Excitation Contribution (+/-): 0.0818 % / 0.9324 %
||T1||/||T2|| : 9.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.422009 |
| 2 1 | 2 3 | 64 | | 0.868252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.043722 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031218 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027841 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6994 %
Double Excitation Contribution (+/-): 0.0844 % / 1.2162 %
||T1||/||T2|| : 8.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.967208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022809
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= 0.367344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223232 6.074461
2 0.367405 9.997589
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.583208861700456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.0600 % / 0.6617 %
||T1||/||T2|| : 11.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888119 |
| 2 1 | 2 3 | 64 | | 0.414975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031567 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033975 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022894 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023786 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019585 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9925 %
Double Excitation Contribution (+/-): 0.0812 % / 0.9262 %
||T1||/||T2|| : 9.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.421950 |
| 2 1 | 2 3 | 64 | | 0.868340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024729 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.043531 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031157 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027769 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020074
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223272 6.075544
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.727341395762011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2818 %
Double Excitation Contribution (+/-): 0.0597 % / 0.6585 %
||T1||/||T2|| : 11.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888180 |
| 2 1 | 2 3 | 64 | | 0.414933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031423 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033894 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022840 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023723 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019574 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016949
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.532809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654375549 7.2229232889
2 0.4377119816 11.9107489048
3 0.5310171623 14.4497120262
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.685175965856629
@@ 3 2 -122.512901539104618
@@ 3 3 -122.419596358382506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9750 %
Double Excitation Contribution : 6.0250 %
||T1||/||T2|| : 3.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.959278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112091 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108195 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8274 %
Double Excitation Contribution : 4.1726 %
||T1||/||T2|| : 4.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.963670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042288 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.046221 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.042289 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2448 %
Double Excitation Contribution : 8.7552 %
||T1||/||T2|| : 3.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.940628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.117487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059178
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= 0.531017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265438 7.222943
2 0.437713 11.910778
3 0.531019 14.449753
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.419594863708738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9750 %
Double Excitation Contribution : 6.0250 %
||T1||/||T2|| : 3.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.959278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112090 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108196 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8274 %
Double Excitation Contribution : 4.1726 %
||T1||/||T2|| : 4.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.963670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042288 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.046221 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.042289 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2448 %
Double Excitation Contribution : 8.7552 %
||T1||/||T2|| : 3.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.940629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.117487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191044
Printed all double excitations greater than 0.059178
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= 0.437713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265485 7.224223
2 0.437775 11.912477
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.512838039609420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9982 %
Double Excitation Contribution : 6.0018 %
||T1||/||T2|| : 3.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.959405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111701 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108006 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083380 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065635 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062509 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193905
Printed all double excitations greater than 0.048997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8427 %
Double Excitation Contribution : 4.1573 %
||T1||/||T2|| : 4.8015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.963754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063356 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042234 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.046173 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.042268 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040779
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265568 7.226476
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.685045414760495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0366 %
Double Excitation Contribution : 5.9634 %
||T1||/||T2|| : 3.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.959621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111063 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107704 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083149 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065408 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062475 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193945
Printed all double excitations greater than 0.048840
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.528273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231890693 6.0732835152
2 0.3673435702 9.9959270245
3 0.5276137146 14.3570995035
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.727424451446595
@@ 3 2 -122.583269950556115
@@ 3 3 -122.422999806071331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.0605 % / 0.6650 %
||T1||/||T2|| : 11.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888079 |
| 3 1 | 2 3 | 64 | | 0.414981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9858 %
Double Excitation Contribution (+/-): 0.0818 % / 0.9324 %
||T1||/||T2|| : 9.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.422010 |
| 3 1 | 2 3 | 64 | | 0.868251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.043722 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031218 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027841 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6994 %
Double Excitation Contribution (+/-): 0.0844 % / 1.2162 %
||T1||/||T2|| : 8.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.967208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022809
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= 0.527614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223189 6.073283
2 0.367344 9.995925
3 0.527614 14.357099
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.422999827518780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.0605 % / 0.6650 %
||T1||/||T2|| : 11.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888080 |
| 3 1 | 2 3 | 64 | | 0.414980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9858 %
Double Excitation Contribution (+/-): 0.0818 % / 0.9324 %
||T1||/||T2|| : 9.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.422009 |
| 3 1 | 2 3 | 64 | | 0.868252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.043722 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031218 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027841 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6994 %
Double Excitation Contribution (+/-): 0.0844 % / 1.2162 %
||T1||/||T2|| : 8.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.967208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022809
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= 0.367344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223232 6.074461
2 0.367405 9.997589
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.583208861700641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.0600 % / 0.6617 %
||T1||/||T2|| : 11.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888119 |
| 3 1 | 2 3 | 64 | | 0.414975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031567 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033975 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022894 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023786 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019585 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9925 %
Double Excitation Contribution (+/-): 0.0812 % / 0.9262 %
||T1||/||T2|| : 9.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.421950 |
| 3 1 | 2 3 | 64 | | 0.868340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024729 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.043531 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031157 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027769 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020074
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223272 6.075544
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.727341395762039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2818 %
Double Excitation Contribution (+/-): 0.0597 % / 0.6585 %
||T1||/||T2|| : 11.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888180 |
| 3 1 | 2 3 | 64 | | 0.414933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031423 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033894 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022840 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023723 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019574 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.751347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4589023158 12.4873672302
2 0.6236817453 16.9712435954
3 0.7114833169 19.3604458943
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.491711204906551
@@ 4 2 -122.326931775438169
@@ 4 3 -122.239130203840787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3662 %
Double Excitation Contribution : 12.6338 %
||T1||/||T2|| : 2.6297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.930931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.160189 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.137295 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.137295 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.112073 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089825 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075127 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186940
Printed all double excitations greater than 0.071088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5530 %
Double Excitation Contribution : 92.4470 %
||T1||/||T2|| : 0.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.063749 |
| 3 2 | 1 1 | 49 | | 0.063749 |
| 4 1 | 1 3 | 33 | | -0.249326 |
| 4 1 | 3 3 | 35 | | 0.058982 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.652504 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.421584 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.421584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.054965
Printed all double excitations greater than 0.192299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3405 %
Double Excitation Contribution : 98.6595 %
||T1||/||T2|| : 0.1166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.079991 |
| 3 2 | 1 1 | 49 | | -0.079991 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.643320 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.643320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.023156
Printed all double excitations greater than 0.198655
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= 0.711483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458952 12.488724
2 0.624159 16.984241
3 0.711951 19.373182
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= 0.711951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458952 12.488710
2 0.624154 16.984091
3 0.711946 19.373036
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.238667532806204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4110 %
Double Excitation Contribution : 12.5890 %
||T1||/||T2|| : 2.6350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.931173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.159626 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.136987 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.136987 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.111949 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089789 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075144 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186988
Printed all double excitations greater than 0.070962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5343 %
Double Excitation Contribution : 92.4657 %
||T1||/||T2|| : 0.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.063922 |
| 3 2 | 1 1 | 49 | | 0.063922 |
| 4 1 | 1 3 | 33 | | -0.248800 |
| 4 1 | 3 3 | 35 | | 0.059161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.651924 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.422080 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.422080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.054897
Printed all double excitations greater than 0.192318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3451 %
Double Excitation Contribution : 98.6549 %
||T1||/||T2|| : 0.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.080130 |
| 3 2 | 1 1 | 49 | | -0.080130 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.643270 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.643270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.023196
Printed all double excitations greater than 0.198650
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= 0.624154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459053 12.491457
2 0.625158 17.011404
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= 0.625158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459052 12.491428
2 0.625147 17.011103
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.325466959720160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5084 %
Double Excitation Contribution : 12.4916 %
||T1||/||T2|| : 2.6468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.931699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.158457 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.136329 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.136329 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.111708 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089608 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075130 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187092
Printed all double excitations greater than 0.070687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4942 %
Double Excitation Contribution : 92.5058 %
||T1||/||T2|| : 0.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.064214 |
| 3 2 | 1 1 | 49 | | 0.064214 |
| 4 1 | 1 3 | 33 | | -0.247712 |
| 4 1 | 3 3 | 35 | | 0.059551 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.650788 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.423043 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.423043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.054751
Printed all double excitations greater than 0.192360
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459231 12.496320
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459231 12.496315
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.491382378513009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6742 %
Double Excitation Contribution : 12.3258 %
||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 | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.932593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.156458 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.135199 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.135199 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.111302 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089318 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075111 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.187269
Printed all double excitations greater than 0.070216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.757155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4550937799 12.3837316956
2 0.5943521650 16.1731451187
3 0.7178392517 19.5333996803
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.495519740842013
@@ 4 2 -122.356261355678853
@@ 4 3 -122.232774268962331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.0733 % / 1.0069 %
||T1||/||T2|| : 9.5697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988515 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.042212 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040390 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032353 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027755 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021391 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3168 %
Double Excitation Contribution (+/-): 0.2484 % / 96.4347 %
||T1||/||T2|| : 0.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.114228 |
| 2 3 | 2 1 | 81 | | 0.051655 |
| 3 2 | 1 1 | 49 | | -0.114228 |
| 3 2 | 2 1 | 50 | | -0.051655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.646412 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.446234 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.446234 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.213370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.036424
Printed all double excitations greater than 0.196655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1353 %
Double Excitation Contribution (+/-): 0.2402 % / 91.6245 %
||T1||/||T2|| : 0.2976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.169837 |
| 3 2 | 1 1 | 49 | | -0.169837 |
| 4 1 | 1 3 | 33 | | 0.115744 |
| 4 1 | 2 3 | 34 | | 0.066535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.617176 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.617176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9151
Printed all single excitations greater than 0.057045
Printed all double excitations greater than 0.191692
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= 0.717839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455103 12.383972
2 0.594848 16.186647
3 0.718295 19.545801
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= 0.718295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455103 12.383975
2 0.594843 16.186499
3 0.718290 19.545670
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.232323330044679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9214 %
Double Excitation Contribution (+/-): 0.0731 % / 1.0055 %
||T1||/||T2|| : 9.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.042174 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040368 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032341 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027742 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021394 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3307 %
Double Excitation Contribution (+/-): 0.2481 % / 96.4212 %
||T1||/||T2|| : 0.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.114463 |
| 2 3 | 2 1 | 81 | | 0.051787 |
| 3 2 | 1 1 | 49 | | -0.114463 |
| 3 2 | 2 1 | 50 | | -0.051787 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.645791 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.446551 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.446551 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.213722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.036500
Printed all double excitations greater than 0.196641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1629 %
Double Excitation Contribution (+/-): 0.2396 % / 91.5976 %
||T1||/||T2|| : 0.2981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.170239 |
| 3 2 | 1 1 | 49 | | -0.170239 |
| 4 1 | 1 3 | 33 | | 0.115624 |
| 4 1 | 2 3 | 34 | | 0.066637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.617030 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.617030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.057141
Printed all double excitations greater than 0.191663
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= 0.594843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455136 12.384882
2 0.596306 16.226314
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= 0.596306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455136 12.384889
2 0.596290 16.225880
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.354323397144299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9272 %
Double Excitation Contribution (+/-): 0.0727 % / 1.0001 %
||T1||/||T2|| : 9.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988555 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.041979 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040270 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032265 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027669 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021388 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3708 %
Double Excitation Contribution (+/-): 0.2474 % / 96.3818 %
||T1||/||T2|| : 0.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.115097 |
| 2 3 | 2 1 | 81 | | 0.052247 |
| 3 2 | 1 1 | 49 | | -0.115097 |
| 3 2 | 2 1 | 50 | | -0.052247 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.643895 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.447413 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.447413 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.215150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.036719
Printed all double excitations greater than 0.196600
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455175 12.385935
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.495438753201370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9334 %
Double Excitation Contribution (+/-): 0.0722 % / 0.9944 %
||T1||/||T2|| : 9.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.988587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.041780 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040172 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032186 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027592 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021377 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020656
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.6020017519
Total MP2 energy: -122.9325846558
Total CC2 energy: -122.9340890689
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2655560 | 7.22615 | 58282.795 | 97.46 |
| ^1A1 | 2 | 0.3350719 | 9.11777 | 73539.781 | 97.70 |
| ^1A1 | 3 | 0.4802497 | 13.06826 | 105402.628 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2446516 | 6.65731 | 53694.814 | 99.49 |
| ^3A1 | 2 | 0.2999225 | 8.16131 | 65825.379 | 99.59 |
| ^3A1 | 3 | 0.4431652 | 12.05914 | 97263.515 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2689238 | 7.31779 | 59021.942 | 96.68 |
| ^1B1 | 2 | 0.4398255 | 11.96826 | 96530.548 | 97.71 |
| ^1B1 | 3 | 0.5377424 | 14.63271 | 118020.813 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2226104 | 6.05754 | 48857.337 | 99.63 |
| ^3B1 | 2 | 0.3682667 | 10.02105 | 80825.200 | 99.50 |
| ^3B1 | 3 | 0.5309214 | 14.44711 | 116523.771 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2689238 | 7.31779 | 59021.942 | 96.68 |
| ^1B2 | 2 | 0.4398255 | 11.96826 | 96530.548 | 97.71 |
| ^1B2 | 3 | 0.5377424 | 14.63271 | 118020.813 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2226104 | 6.05754 | 48857.337 | 99.63 |
| ^3B2 | 2 | 0.3682667 | 10.02105 | 80825.200 | 99.50 |
| ^3B2 | 3 | 0.5309214 | 14.44711 | 116523.771 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4711224 | 12.81989 | 103399.424 | 96.31 |
| ^1A2 | 2 | 0.8871016 | 24.13926 | 194696.288 | 87.99 |
| ^1A2 | 3 | 0.8915251 | 24.25963 | 195667.148 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4576801 | 12.45411 | 100449.162 | 99.55 |
| ^3A2 | 2 | 0.8804196 | 23.95744 | 193229.770 | 98.52 |
| ^3A2 | 3 | 0.8877628 | 24.15725 | 194841.414 | 95.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6685331144
2 ^1A1 -122.5990171704
3 ^1A1 -122.4538393543
1 ^3A1 -122.6894374905
2 ^3A1 -122.6341665733
3 ^3A1 -122.4909238810
1 ^1B1 -122.6651653119
2 ^1B1 -122.4942635243
3 ^1B1 -122.3963466750
1 ^3B1 -122.7114786602
2 ^3B1 -122.5658223569
3 ^3B1 -122.4031676997
1 ^1B2 -122.6651653119
2 ^1B2 -122.4942635243
3 ^1B2 -122.3963466750
1 ^3B2 -122.7114786602
2 ^3B2 -122.5658223569
3 ^3B2 -122.4031676997
1 ^1A2 -122.4629666252
2 ^1A2 -122.0469874997
3 ^1A2 -122.0425639373
1 ^3A2 -122.4764090066
2 ^3A2 -122.0536694479
3 ^3A2 -122.0463262580
Total SCF energy: -122.6020017519
Total RSTAR energy: -122.9340890689
Total CCSD energy: -122.9420400898
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2645549 | 7.19891 | 58063.097 | 96.00 |
| ^1A1 | 2 | 0.3320217 | 9.03477 | 72870.349 | 95.79 |
| ^1A1 | 3 | 0.4775677 | 12.99528 | 104813.995 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2452569 | 6.67378 | 53827.659 | 99.24 |
| ^3A1 | 2 | 0.3002595 | 8.17048 | 65899.341 | 99.30 |
| ^3A1 | 3 | 0.4427298 | 12.04729 | 97167.948 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2664058 | 7.24927 | 58469.320 | 94.67 |
| ^1B1 | 2 | 0.4387045 | 11.93776 | 96284.500 | 96.32 |
| ^1B1 | 3 | 0.5328094 | 14.49848 | 116938.148 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2229985 | 6.06810 | 48942.508 | 99.36 |
| ^3B1 | 2 | 0.3675090 | 10.00043 | 80658.905 | 99.12 |
| ^3B1 | 3 | 0.5282731 | 14.37504 | 115942.544 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2664058 | 7.24927 | 58469.320 | 94.67 |
| ^1B2 | 2 | 0.4387045 | 11.93776 | 96284.500 | 96.32 |
| ^1B2 | 3 | 0.5328094 | 14.49848 | 116938.148 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2229985 | 6.06810 | 48942.508 | 99.36 |
| ^3B2 | 2 | 0.3675090 | 10.00043 | 80658.905 | 99.12 |
| ^3B2 | 3 | 0.5282731 | 14.37504 | 115942.544 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4620586 | 12.57325 | 101410.147 | 90.52 |
| ^1A2 | 2 | 0.6629638 | 18.04016 | 145503.736 | 6.16 |
| ^1A2 | 3 | 0.7513474 | 20.44520 | 164901.690 | 2.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4553140 | 12.38972 | 99929.864 | 99.07 |
| ^3A2 | 2 | 0.6360653 | 17.30822 | 139600.195 | 4.78 |
| ^3A2 | 3 | 0.7571550 | 20.60324 | 166176.313 | 12.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6774851512
2 ^1A1 -122.6100183478
3 ^1A1 -122.4644723851
1 ^3A1 -122.6967832287
2 ^3A1 -122.6417805962
3 ^3A1 -122.4993103368
1 ^1B1 -122.6756342617
2 ^1B1 -122.5033356220
3 ^1B1 -122.4092306768
1 ^3B1 -122.7190416150
2 ^3B1 -122.5745310738
3 ^3B1 -122.4137669822
1 ^1B2 -122.6756342617
2 ^1B2 -122.5033356220
3 ^1B2 -122.4092306768
1 ^3B2 -122.7190416150
2 ^3B2 -122.5745310738
3 ^3B2 -122.4137669822
1 ^1A2 -122.4799814575
2 ^1A2 -122.2790762829
3 ^1A2 -122.1906927005
1 ^3A2 -122.4867261233
2 ^3A2 -122.3059747958
3 ^3A2 -122.1848850889
Total SCF energy: -122.6020017519
Total RSTAR energy: -122.9420400898
Total CC3 energy: -122.9506135207
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2635671 | 7.17202 | 57846.283 | 95.39 |
| ^1A1 | 2 | 0.3310553 | 9.00847 | 72658.246 | 95.40 |
| ^1A1 | 3 | 0.4762969 | 12.96070 | 104535.082 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2449107 | 6.66436 | 53751.694 | 99.12 |
| ^3A1 | 2 | 0.3005945 | 8.17959 | 65972.870 | 99.22 |
| ^3A1 | 3 | 0.4423215 | 12.03618 | 97078.343 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2655681 | 7.22648 | 58285.462 | 94.04 |
| ^1B1 | 2 | 0.4377755 | 11.91248 | 96080.611 | 95.84 |
| ^1B1 | 3 | 0.5310187 | 14.44975 | 116545.123 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2232721 | 6.07554 | 49002.567 | 99.28 |
| ^3B1 | 2 | 0.3674047 | 9.99759 | 80636.001 | 98.99 |
| ^3B1 | 3 | 0.5276137 | 14.35710 | 115797.820 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2655681 | 7.22648 | 58285.462 | 94.04 |
| ^1B2 | 2 | 0.4377755 | 11.91248 | 96080.611 | 95.84 |
| ^1B2 | 3 | 0.5310187 | 14.44975 | 116545.123 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2232721 | 6.07554 | 49002.567 | 99.28 |
| ^3B2 | 2 | 0.3674047 | 9.99759 | 80636.001 | 98.99 |
| ^3B2 | 3 | 0.5276137 | 14.35710 | 115797.820 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4592311 | 12.49632 | 100789.585 | 87.67 |
| ^1A2 | 2 | 0.6251466 | 17.01110 | 137203.810 | 7.49 |
| ^1A2 | 3 | 0.7119460 | 19.37304 | 156254.082 | 1.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4551748 | 12.38594 | 99899.313 | 98.93 |
| ^3A2 | 2 | 0.5962901 | 16.22588 | 130870.554 | 3.37 |
| ^3A2 | 3 | 0.7182902 | 19.54567 | 157646.473 | 8.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.6870464586
2 ^1A1 -122.6195581900
3 ^1A1 -122.4743166373
1 ^3A1 -122.7057027780
2 ^3A1 -122.6500190035
3 ^3A1 -122.5082920389
1 ^1B1 -122.6850454148
2 ^1B1 -122.5128380396
3 ^1B1 -122.4195948637
1 ^3B1 -122.7273413958
2 ^3B1 -122.5832088617
3 ^3B1 -122.4229998275
1 ^1B2 -122.6850454148
2 ^1B2 -122.5128380396
3 ^1B2 -122.4195948637
1 ^3B2 -122.7273413958
2 ^3B2 -122.5832088617
3 ^3B2 -122.4229998275
1 ^1A2 -122.4913823785
2 ^1A2 -122.3254669597
3 ^1A2 -122.2386675328
1 ^3A2 -122.4954387532
2 ^3A2 -122.3543233971
3 ^3A2 -122.2323233300
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29617.064 7434.722
Date and time (Linux) : Wed Jan 22 13:28:18 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 13 minutes 45 seconds
Total wall time used in DALTON: 2 hours 3 minutes 57 seconds
Date and time (Linux) : Wed Jan 22 13:28:18 2020
Host name : nazare089.cluster
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