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BSE-PES/Data/diatomics/BF/QZ-FC/bf_bf-17.out
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 11:42:55 2020
Host name : nazare053.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 1.700
*******************************************************************
*********** 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 0.62370037 Isotope 1
5 : 0.00000000 0.00000000 -1.07629963 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.640847 0.000000 1.000000 0.000000
IC 5.640847 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89592.76 MHz ( 2.988493 cm-1)
@ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583
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 5.37 seconds
Total CPU time used in HERMIT: 5.60 seconds
Total wall time used in HERMIT: 1.76 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
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
-0.120668
Huckel EWMO eigenvalues for symmetry : 2
-0.812556 -0.227344
Huckel EWMO eigenvalues for symmetry : 3
-0.812556 -0.227344
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:42:57 2020
Host name : nazare053.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 1.08 seconds
WALL time used in FORMSUP is 0.50 seconds
@ 1 -123.405412078 3.55D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.990234
@ MULPOP B -0.20; F 0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.824572157 9.56D-01 -4.19D-01 5 1 1 0
Virial theorem: -V/T = 1.970942
@ MULPOP B -0.24; F 0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.853496986 2.45D-01 -2.89D-02 5 1 1 0
Virial theorem: -V/T = 1.983054
@ MULPOP B -0.30; F 0.30;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.857061977 7.86D-02 -3.56D-03 5 1 1 0
Virial theorem: -V/T = 1.980264
@ MULPOP B -0.24; F 0.24;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.857542091 1.59D-02 -4.80D-04 5 1 1 0
Virial theorem: -V/T = 1.980976
@ MULPOP B -0.24; F 0.24;
-----------------------------------------------------------------------------
@ 6 -123.857587290 2.88D-03 -4.52D-05 5 1 1 0
Virial theorem: -V/T = 1.980915
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 7 -123.857589018 4.62D-04 -1.73D-06 5 1 1 0
Virial theorem: -V/T = 1.980931
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 8 -123.857589048 6.56D-05 -3.05D-08 5 1 1 0
Virial theorem: -V/T = 1.980928
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 9 -123.857589049 9.27D-06 -5.42D-10 5 1 1 0
Virial theorem: -V/T = 1.980928
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 10 -123.857589049 1.03D-06 -6.31D-12 5 1 1 0
Virial theorem: -V/T = 1.980928
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 11 -123.857589049 2.99D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.857589048979 2.99D-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 -26.44676370 -7.63414509 -1.91046683 -0.98954806 -0.36420041
0.10616055 0.16639014 0.35094106 0.37662637 0.46598418
0.56789670 0.63749444 0.94481013 1.04869617 1.20291587
1.21825995 1.29706883 1.41456395 1.53676472 2.05156064
2.05622276 2.40090506 2.41674074 2.55096176 2.81803635
2 B1 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819
0.79247416 1.22698070 1.24679855 1.48665620 1.55443335
2.09524886 2.57583835 3.12752965 3.34683329 3.83474318
3.94898450 4.08235434 4.69093948 5.03316278 5.08428903
5.62549761
3 B2 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819
0.79247416 1.22698070 1.24679855 1.48665620 1.55443335
2.09524886 2.57583835 3.12752965 3.34683329 3.83474318
3.94898450 4.08235434 4.69093948 5.03316278 5.08428903
5.62549761
4 A2 0.37662637 1.04869617 1.20291587 2.05622276 2.41674074
3.41588027 3.76010407 3.93227718 5.06518567 5.56254499
6.47492973 11.79516141 12.46454102 14.95846908 16.02886373
31.50363972
E(LUMO) : 0.10616055 au (symmetry 1)
- E(HOMO) : -0.36420041 au (symmetry 1)
------------------------------------------
gap : 0.47036097 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.494 0.970
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.857589048979
@ Nuclear repulsion: 26.470588235294
@ Electronic energy: -150.328177284273
@ Final gradient norm: 0.000000298567
Date and time (Linux) : Wed Jan 22 11:42:58 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 0.9996 -0.0406 0.0162 -0.0042 -0.1065 0.1120
2 B :s 0.0004 0.0225 0.4853 -0.5048 0.6620 -0.6184 0.7598
3 B :s -0.0028 -0.0210 -0.0277 -0.0976 -0.1460 -3.5974 3.7831
4 B :s 0.0006 -0.0042 -0.2928 0.3370 0.1440 2.8676 -5.8386
5 B :s -0.0001 -0.0070 -0.1384 0.1709 0.3566 6.2873 -5.9461
6 B :pz 0.0006 0.0616 0.5743 -0.6412 -0.6516 0.2349 -0.1411
7 B :pz -0.0022 -0.0475 -0.1224 0.0210 0.0153 0.0854 0.3938
8 B :pz 0.0000 -0.0267 -0.2742 0.3120 0.1111 -2.1884 -3.1532
9 B :pz -0.0001 -0.0158 -0.1451 0.1684 0.0985 1.0264 1.5113
10 B :dxx 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602
11 B :dyy 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602
12 B :dzz -0.0001 0.0023 0.0236 -0.0289 -0.0066 0.1221 -0.1794
13 B :dxx -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886
14 B :dyy -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886
15 B :dzz 0.0001 -0.0114 0.0011 -0.0221 -0.0455 -1.1890 1.3228
16 B :dxx -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776
17 B :dyy -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776
18 B :dzz 0.0001 -0.0001 0.0039 -0.0091 -0.0466 -1.2469 1.2757
19 B :fxxz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277
20 B :fyyz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277
21 B :fzzz 0.0001 0.0023 0.0108 -0.0093 -0.0032 0.0099 0.0247
22 B :fxxz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821
23 B :fyyz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821
24 B :fzzz 0.0000 -0.0013 0.0036 -0.0072 -0.0033 0.1641 0.2960
25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568
26 B :g500 0.0000 -0.0001 -0.0015 0.0023 0.0035 0.0917 -0.1136
27 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116
28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568
29 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116
30 B :g500 -0.0000 0.0006 0.0027 -0.0031 0.0002 0.0464 -0.0530
31 F :s 1.0019 -0.0017 -0.0107 -0.0006 -0.0003 0.0055 0.0014
32 F :s 0.0094 0.0173 0.9176 0.2455 -0.1366 -0.0893 -0.0811
33 F :s 0.0004 0.0039 0.0102 -0.0052 -0.0145 -0.1191 -0.0746
34 F :s -0.0011 -0.0013 -0.0974 0.1779 0.0350 0.0401 -0.0706
35 F :s -0.0049 -0.0009 -0.0829 0.1360 0.0700 1.4469 1.0765
36 F :pz -0.0055 -0.0167 -0.2287 0.9700 0.0874 -0.1083 -0.0076
37 F :pz 0.0031 0.0092 0.0142 0.0026 0.0009 0.0164 -0.0044
38 F :pz -0.0014 -0.0338 0.0045 -0.1547 -0.0295 -0.1838 0.0065
39 F :pz 0.0014 0.0018 0.0347 -0.0901 -0.0356 -0.3992 -0.4121
45 F :dzz 0.0004 0.0017 0.0010 -0.0056 -0.0027 -0.0165 -0.0075
46 F :dxx 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797
47 F :dyy 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797
48 F :dzz 0.0009 0.0073 0.0191 0.0097 -0.0066 -0.0380 -0.0091
52 F :fxxz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107
53 F :fyyz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107
54 F :fzzz 0.0002 0.0029 0.0010 0.0069 0.0008 0.0006 -0.0194
Orbital 8 9 10 11 12 13 14
1 B :s -0.1279 0.0000 0.1657 0.2615 0.0890 0.3249 -0.0000
2 B :s -0.3712 0.0000 0.5276 0.7141 0.4395 1.7887 -0.0000
3 B :s -3.1771 0.0000 6.4845 9.5583 3.3785 10.3508 -0.0000
4 B :s 16.0116 -0.0000 0.9540 -22.2509 7.4381 -29.3796 0.0000
5 B :s 3.0969 0.0000 -7.0825 -7.4187 -1.0030 -4.8651 0.0000
6 B :pz -0.0485 0.0000 0.0527 0.6061 0.1868 -0.4800 -0.0000
7 B :pz 3.1945 -0.0000 0.7862 0.3111 5.2184 -3.9673 0.0000
8 B :pz -1.4583 0.0000 8.4199 -8.2756 -7.3803 6.6133 -0.0000
9 B :pz 0.3566 -0.0000 -1.1397 1.1401 -0.3767 -0.6387 0.0000
10 B :dxx 0.1798 0.1330 -0.2265 -0.4258 -0.0139 -0.4804 -0.3157
11 B :dyy 0.1798 -0.1330 -0.2265 -0.4258 -0.0139 -0.4804 0.3157
12 B :dzz 0.1742 0.0000 -0.1787 -0.3856 -0.2765 -0.2161 -0.0000
13 B :dxx -1.6723 -0.7584 1.6249 3.5688 -0.1528 3.7013 2.1977
14 B :dyy -1.6723 0.7584 1.6249 3.5688 -0.1528 3.7013 -2.1977
15 B :dzz -0.2241 -0.0000 2.5012 2.9660 2.8214 1.8582 0.0000
16 B :dxx -1.5253 0.6622 1.4638 2.5320 0.2421 2.1722 -0.5362
17 B :dyy -1.5253 -0.6622 1.4638 2.5320 0.2421 2.1722 0.5362
18 B :dzz -0.1320 -0.0000 2.8124 2.2866 -1.3487 1.1411 0.0000
19 B :fxxz -0.0117 -0.0000 -0.0597 0.0617 -0.0197 -0.0722 -0.0156
20 B :fyyz -0.0117 0.0000 -0.0597 0.0617 -0.0197 -0.0722 0.0156
21 B :fzzz 0.0414 -0.0000 -0.0106 0.0554 0.0119 -0.0904 0.0000
22 B :fxxz 0.6674 0.0214 -0.3350 0.5290 1.2992 -1.5097 0.2096
23 B :fyyz 0.6674 -0.0214 -0.3350 0.5290 1.2992 -1.5097 -0.2096
24 B :fzzz 0.8989 -0.0000 -0.1890 0.5332 1.2908 -1.7891 0.0000
25 B :g500 0.0690 0.0633 -0.0666 -0.1484 0.0207 -0.1586 -0.1681
26 B :g500 0.1380 -0.0000 -0.1332 -0.2968 0.0414 -0.3172 0.0000
27 B :g500 0.0665 0.0657 -0.1689 -0.2582 -0.1461 -0.1912 -0.1580
28 B :g500 0.0690 -0.0633 -0.0666 -0.1484 0.0207 -0.1586 0.1681
29 B :g500 0.0665 -0.0657 -0.1689 -0.2582 -0.1461 -0.1912 0.1580
30 B :g500 0.0166 0.0000 -0.0880 -0.1074 -0.1774 -0.0565 -0.0000
31 F :s -0.0285 -0.0000 -0.0477 0.0186 0.0146 0.0328 0.0000
32 F :s -0.0812 -0.0000 -0.4341 0.2312 0.0000 0.1994 0.0000
33 F :s 0.4831 0.0000 0.7418 -0.3430 0.0224 -0.3910 -0.0000
34 F :s -0.2643 -0.0000 0.0714 -0.4670 -0.7572 -0.7568 0.0000
35 F :s -13.2797 0.0000 -14.5998 7.8997 -8.4713 15.8216 -0.0000
36 F :pz -0.1782 -0.0000 -0.1461 -0.0772 -0.0921 -0.2909 0.0000
37 F :pz -0.0434 0.0000 -0.0938 -0.0048 0.0580 0.0340 -0.0000
38 F :pz 1.0479 0.0000 1.1735 -0.1573 0.4391 -0.6918 0.0000
39 F :pz 3.1040 -0.0000 2.4283 -2.0061 6.5835 -2.7041 0.0000
40 F :dxx 0.0127 0.0011 0.0194 -0.0075 -0.0017 -0.0129 0.0061
41 F :dyy 0.0127 -0.0011 0.0194 -0.0075 -0.0017 -0.0129 -0.0061
42 F :dzz 0.0064 -0.0000 0.0087 -0.0028 -0.0122 -0.0080 0.0000
43 F :dxx 0.0291 0.0034 0.0474 -0.0250 -0.0121 -0.0306 0.0065
44 F :dyy 0.0291 -0.0034 0.0474 -0.0250 -0.0121 -0.0306 -0.0065
45 F :dzz 0.0494 0.0000 0.0815 -0.0328 0.0393 -0.0151 -0.0000
46 F :dxx 0.4250 0.0063 0.6972 -0.3899 -0.0306 -0.4447 0.0216
47 F :dyy 0.4250 -0.0063 0.6972 -0.3899 -0.0306 -0.4447 -0.0216
48 F :dzz 0.2511 -0.0000 0.4586 -0.1768 -0.4869 -0.5439 0.0000
52 F :fxxz -0.0491 0.0025 -0.0576 -0.0085 0.0114 0.0666 -0.0005
53 F :fyyz -0.0491 -0.0025 -0.0576 -0.0085 0.0114 0.0666 0.0005
54 F :fzzz -0.0215 0.0000 -0.0295 -0.0405 0.0733 0.0631 -0.0000
56 F :g500 0.0125 0.0000 0.0171 -0.0057 0.0043 -0.0110 -0.0000
57 F :g500 0.0051 0.0003 0.0103 -0.0070 -0.0070 -0.0049 0.0016
59 F :g500 0.0051 -0.0003 0.0103 -0.0070 -0.0070 -0.0049 -0.0016
Orbital 15
10 B :dxx -0.1624
11 B :dyy 0.1624
13 B :dxx 1.0717
14 B :dyy -1.0717
16 B :dxx -0.2320
17 B :dyy 0.2320
19 B :fxxz 0.0389
20 B :fyyz -0.0389
22 B :fxxz -0.5096
23 B :fyyz 0.5096
25 B :g500 -0.0808
27 B :g500 -0.1150
28 B :g500 0.0808
29 B :g500 0.1150
46 F :dxx 0.0748
47 F :dyy -0.0748
52 F :fxxz -0.0252
53 F :fyyz 0.0252
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 0.0000
2 B :px 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000
3 B :px 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000
4 B :px 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 -0.0000
5 B :dxz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000
6 B :dxz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000
7 B :dxz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000
8 B :fxxx 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264
9 B :fxyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791
10 B :fxzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000
11 B :fxxx -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178
12 B :fxyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535
13 B :fxzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000
14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044
15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132
16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000
17 F :px -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 0.0000
18 F :px -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 -0.0000
19 F :px 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000
20 F :px 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000
22 F :dxz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 -0.0000
23 F :dxz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000
24 F :fxxx -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007
25 F :fxyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021
27 F :fxxx -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014
28 F :fxyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041
29 F :fxzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000
Orbital 8 9 10 11
1 B :px -0.1877 0.8252 0.5395 0.4949
2 B :px 0.5822 -3.2223 0.3690 0.7491
3 B :px 2.2457 8.1494 5.3469 4.1725
4 B :px 0.0551 -1.1388 -0.5368 -0.1890
5 B :dxz 0.8413 0.2632 -0.3202 -0.2245
6 B :dxz -3.7281 -3.7117 4.3240 3.3283
7 B :dxz 1.8363 -0.4510 0.5860 0.6770
8 B :fxxx -0.0166 -0.0561 -0.0285 -0.0612
9 B :fxyy -0.0166 -0.0561 -0.0285 -0.0612
10 B :fxzz 0.1331 -0.2089 0.0679 0.2113
11 B :fxxx -0.2065 -1.2226 -0.7968 -0.4346
12 B :fxyy -0.2065 -1.2226 -0.7968 -0.4346
13 B :fxzz 0.5948 -2.3945 0.8523 -0.0271
14 B :g500 0.3396 0.2037 -0.2402 -0.2573
15 B :g500 0.3396 0.2037 -0.2402 -0.2573
16 B :g500 0.4383 0.0894 -0.1247 -0.1554
17 F :px 0.3271 0.3124 -0.3843 -0.5269
18 F :px 0.0197 -1.0445 1.3792 -1.2317
19 F :px -0.6577 5.1447 -6.5786 4.4521
20 F :px -2.5827 1.8289 -1.9675 -3.4282
21 F :dxz 0.0128 -0.0140 -0.0035 0.0312
22 F :dxz -0.0234 0.0061 -0.0409 0.0139
23 F :dxz 0.8178 -0.9113 0.6024 1.6983
24 F :fxxx -0.0044 -0.0065 0.0092 -0.0261
25 F :fxyy -0.0044 -0.0065 0.0092 -0.0261
26 F :fxzz 0.0028 -0.0060 0.0129 -0.0180
27 F :fxxx -0.0114 -0.3986 0.5303 -0.5648
28 F :fxyy -0.0114 -0.3986 0.5303 -0.5648
29 F :fxzz -0.0827 -0.3127 0.4647 -0.7264
32 F :g500 0.0087 -0.0089 0.0074 0.0148
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 -0.0000
2 B :py 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000
3 B :py 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000
4 B :py 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 0.0000
5 B :dyz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000
6 B :dyz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000
7 B :dyz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000
8 B :fxxy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791
9 B :fyyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264
10 B :fyzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000
11 B :fxxy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535
12 B :fyyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178
13 B :fyzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000
14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132
15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044
16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000
17 F :py -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 -0.0000
18 F :py -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 0.0000
19 F :py 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000
20 F :py 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000
22 F :dyz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 0.0000
23 F :dyz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000
24 F :fxxy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021
25 F :fyyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007
27 F :fxxy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041
28 F :fyyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014
29 F :fyzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000
Orbital 8 9 10 11
1 B :py -0.1877 0.8252 0.5395 0.4949
2 B :py 0.5822 -3.2223 0.3690 0.7491
3 B :py 2.2457 8.1494 5.3469 4.1725
4 B :py 0.0551 -1.1388 -0.5368 -0.1890
5 B :dyz 0.8413 0.2632 -0.3202 -0.2245
6 B :dyz -3.7281 -3.7117 4.3240 3.3283
7 B :dyz 1.8363 -0.4510 0.5860 0.6770
8 B :fxxy -0.0166 -0.0561 -0.0285 -0.0612
9 B :fyyy -0.0166 -0.0561 -0.0285 -0.0612
10 B :fyzz 0.1331 -0.2089 0.0679 0.2113
11 B :fxxy -0.2065 -1.2226 -0.7968 -0.4346
12 B :fyyy -0.2065 -1.2226 -0.7968 -0.4346
13 B :fyzz 0.5948 -2.3945 0.8523 -0.0271
14 B :g500 0.3396 0.2037 -0.2402 -0.2573
15 B :g500 0.3396 0.2037 -0.2402 -0.2573
16 B :g500 0.4383 0.0894 -0.1247 -0.1554
17 F :py 0.3271 0.3124 -0.3843 -0.5269
18 F :py 0.0197 -1.0445 1.3792 -1.2317
19 F :py -0.6577 5.1447 -6.5786 4.4521
20 F :py -2.5827 1.8289 -1.9675 -3.4282
21 F :dyz 0.0128 -0.0140 -0.0035 0.0312
22 F :dyz -0.0234 0.0061 -0.0409 0.0139
23 F :dyz 0.8178 -0.9113 0.6024 1.6983
24 F :fxxy -0.0044 -0.0065 0.0092 -0.0261
25 F :fyyy -0.0044 -0.0065 0.0092 -0.0261
26 F :fyzz 0.0028 -0.0060 0.0129 -0.0180
27 F :fxxy -0.0114 -0.3986 0.5303 -0.5648
28 F :fyyy -0.0114 -0.3986 0.5303 -0.5648
29 F :fyzz -0.0827 -0.3127 0.4647 -0.7264
32 F :g500 0.0087 -0.0089 0.0074 0.0148
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2660 -0.6314 -0.3247 -0.3269 -1.5723 0.0000 -0.1203
2 B :dxy -1.5167 4.3953 2.1434 2.3952 6.7362 -0.0000 0.0158
3 B :dxy 1.3243 -1.0723 -0.4640 -0.1821 -0.8427 0.0000 -0.0414
4 B :fxyz -0.0001 -0.0313 0.0778 0.0677 -0.0868 0.0000 0.4935
5 B :fxyz 0.0427 0.4191 -1.0192 0.9845 -0.1101 -0.0000 -0.7531
6 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 -0.2887 0.0605
7 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 0.2887 0.0605
8 B :g500 0.1314 -0.3160 -0.2301 -0.0408 -0.7502 0.0000 -0.7834
9 F :dxy 0.0022 0.0121 -0.0092 0.0001 -0.0055 0.0000 0.0155
10 F :dxy 0.0068 0.0130 0.0038 -0.1394 -0.0042 -0.0000 -0.0130
11 F :dxy 0.0125 0.0432 0.1496 -1.7874 0.3087 0.0000 0.9162
12 F :fxyz -0.0014 -0.0023 0.0083 -0.0112 0.0089 -0.0000 0.0283
13 F :fxyz 0.0050 -0.0010 -0.0504 0.0983 -0.0202 -0.0000 -0.3446
14 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 -0.0001 0.0134
15 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 0.0001 0.0134
16 F :g500 0.0006 0.0033 -0.0063 0.0192 -0.0048 0.0000 0.0220
Orbital 8 9 10
1 B :dxy 0.1434 0.2908 -0.0645
2 B :dxy -1.4001 5.3586 -1.2902
3 B :dxy 0.0593 -0.5065 0.0503
4 B :fxyz -0.9575 -0.1938 -0.0518
5 B :fxyz -0.2225 -0.0650 -0.4613
6 B :g500 0.2000 -0.6854 0.1034
7 B :g500 0.2000 -0.6854 0.1034
8 B :g500 -0.5817 -0.7684 0.0517
9 F :dxy -0.0297 -0.0116 -0.2328
10 F :dxy -0.0751 -0.0210 0.0309
11 F :dxy 1.3493 0.3064 1.3402
12 F :fxyz 0.0075 0.0108 0.0426
13 F :fxyz -0.0460 -0.2134 -0.5736
14 F :g500 -0.0209 -0.0082 -0.1466
15 F :g500 -0.0209 -0.0082 -0.1466
16 F :g500 0.0233 0.0023 -0.1479
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.99 seconds
Date and time (Linux) : Wed Jan 22 11:42:58 2020
Host name : nazare053.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 -26.4468
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6341
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.1957688158119595
Iter. 1: Coupled cluster CC2 energy : -124.1957075738107221
Iter. 2: Coupled cluster CC2 energy : -124.1977982427018219
Iter. 3: Coupled cluster CC2 energy : -124.1981194179249712
Iter. 4: Coupled cluster CC2 energy : -124.1980564489746968
Iter. 5: Coupled cluster CC2 energy : -124.1980534307490558
Iter. 6: Coupled cluster CC2 energy : -124.1980567774407831
Iter. 7: Coupled cluster CC2 energy : -124.1980566350936215
Iter. 8: Coupled cluster CC2 energy : -124.1980565403088690
Iter. 9: Coupled cluster CC2 energy : -124.1980565479753693
CC2 energy converged to within 0.10D-07 is -124.198056547975
Final 2-norm of the CC vector function: 5.88257229D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8575890490
Total MP2 energy: -124.1957688158
Total CC2 energy: -124.1980565480
+--------------------------------------------+
! 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 0.2890080956 7.8643103294
2 0.3436151231 9.3502431362
3 0.4913827416 13.3712045755
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.909048452366875
@@ 1 2 -123.854441424832046
@@ 1 3 -123.706673806386178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2780 %
Double Excitation Contribution : 2.7220 %
||T1||/||T2|| : 5.9781
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 | | 0.963700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082632 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.045692 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.043326 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051338 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.033876 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.033876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6089 %
Double Excitation Contribution : 2.3911 %
||T1||/||T2|| : 6.3892
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 | | 0.965232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065332 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.079761 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.038663 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2355 %
Double Excitation Contribution : 2.7645 %
||T1||/||T2|| : 5.9307
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 | | 0.974955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.047438 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.066089 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.040203 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.044308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033254
--------------------------
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 0.2625234267 7.1436258272
2 0.3094057961 8.4193599933
3 0.4548192873 12.3762623716
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.935533121308069
@@ 1 2 -123.888650751919855
@@ 1 3 -123.743237260722026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4747 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4300 %
||T1||/||T2|| : 13.7614
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 | | 0.950408 |
| 1 1 | 3 3 | 113 | | -0.202866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025548 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.022115 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019282 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014654 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.017809 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015121 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5693 %
Double Excitation Contribution (+/-): 0.0529 % / 0.3778 %
||T1||/||T2|| : 15.2048
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 | | 0.965517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031814 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016382 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015692 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3865 %
Double Excitation Contribution (+/-): 0.0976 % / 0.5159 %
||T1||/||T2|| : 12.7278
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 | | 0.225671 |
| 1 1 | 3 3 | 113 | | 0.946884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.016082 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.038985 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.020536 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015665
*******************************************************************************
--------------------------
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 0.2697209393 7.3394801090
2 0.3955463923 10.7633648525
3 0.5550261600 15.1030300852
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.928335608666160
@@ 2 2 -123.802510155721137
@@ 2 3 -123.643030388016939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4603
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 | | 0.954876 |
| 2 1 | 2 3 | 64 | | 0.218788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079437 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.064025 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.057021 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.039274 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.036583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4165 %
Double Excitation Contribution : 2.5835 %
||T1||/||T2|| : 6.1406
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 | | -0.214915 |
| 2 1 | 2 3 | 64 | | 0.940224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.065625 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.032147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3109 %
Double Excitation Contribution : 3.6891 %
||T1||/||T2|| : 5.1095
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 | | 0.967938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065153 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068305 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.059238 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.042539 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.050737 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.039348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038414
*******************************************************************************
--------------------------
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 0.1875607757 5.1037883290
2 0.3515304159 9.5656292078
3 0.5509908246 14.9932230239
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.010495772324177
@@ 2 2 -123.846526132102014
@@ 2 3 -123.647065723393581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6799 %
Double Excitation Contribution (+/-): 0.0560 % / 0.2641 %
||T1||/||T2|| : 17.6479
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 | | 0.792907 |
| 2 1 | 2 3 | 64 | | 0.589639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017362 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.015978 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199680
Printed all double excitations greater than 0.011315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4147 %
Double Excitation Contribution (+/-): 0.0781 % / 0.5072 %
||T1||/||T2|| : 13.0327
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 | | -0.593867 |
| 2 1 | 2 3 | 64 | | 0.772141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019047 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020303 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016116 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.026740 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019772 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4143 %
Double Excitation Contribution (+/-): 0.0859 % / 0.4998 %
||T1||/||T2|| : 13.0285
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 | | 0.979932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027385 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.026411 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018180 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016977 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015306
*******************************************************************************
--------------------------
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 0.2697209393 7.3394801090
2 0.3955463923 10.7633648525
3 0.5550261600 15.1030300852
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.928335608666202
@@ 3 2 -123.802510155721180
@@ 3 3 -123.643030388017209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4603
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 | | 0.954876 |
| 3 1 | 2 3 | 64 | | 0.218788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079437 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.064025 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.057021 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.039274 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.036583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4165 %
Double Excitation Contribution : 2.5835 %
||T1||/||T2|| : 6.1406
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 | | -0.214915 |
| 3 1 | 2 3 | 64 | | 0.940224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.065625 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.032147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3109 %
Double Excitation Contribution : 3.6891 %
||T1||/||T2|| : 5.1095
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 | | 0.967938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065153 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068305 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.059238 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.042539 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.050737 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.039348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038414
*******************************************************************************
--------------------------
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 0.1875607757 5.1037883290
2 0.3515304159 9.5656292078
3 0.5509908246 14.9932230239
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.010495772324191
@@ 3 2 -123.846526132102014
@@ 3 3 -123.647065723393837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6799 %
Double Excitation Contribution (+/-): 0.0560 % / 0.2641 %
||T1||/||T2|| : 17.6479
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 | | 0.792907 |
| 3 1 | 2 3 | 64 | | 0.589639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017362 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.015978 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199680
Printed all double excitations greater than 0.011315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4147 %
Double Excitation Contribution (+/-): 0.0781 % / 0.5072 %
||T1||/||T2|| : 13.0327
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 | | -0.593867 |
| 3 1 | 2 3 | 64 | | 0.772141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019047 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020303 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016116 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.026740 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019772 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4143 %
Double Excitation Contribution (+/-): 0.0859 % / 0.4998 %
||T1||/||T2|| : 13.0285
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 | | 0.979932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027385 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.026411 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018180 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016977 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015306
*******************************************************************************
--------------------------
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. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4826667528 13.1340304549
2 0.6932011539 18.8629629323
3 0.6942916186 18.8926359862
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.715389795210442
@@ 4 2 -123.504855394122544
@@ 4 3 -123.503764929422076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9851 %
Double Excitation Contribution : 4.0149 %
||T1||/||T2|| : 4.8895
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 | | 0.976669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.086288 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.051086 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.051084 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.047170 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.072827 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.050612 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.061726 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8064 %
Double Excitation Contribution : 4.1936 %
||T1||/||T2|| : 4.7797
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 | | -0.579363 |
| 2 3 | 2 1 | 81 | | -0.345477 |
| 3 2 | 1 1 | 49 | | 0.579143 |
| 3 2 | 2 1 | 50 | | 0.345358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.014888 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.014912 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.008291 |
| 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | -0.008838 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016157 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.015260 |
| 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | 0.008728 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.008291 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.008838 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016163 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015265 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.008731 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016157 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015259 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.008294 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.008727 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.008841 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.016163 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.015264 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.008294 |
| 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | 0.008731 |
| 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | -0.008841 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010565 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.009143 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.020421 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.008932 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.022615 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.012440 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013861 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.010194 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.010914 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010570 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009146 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.020432 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008936 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.022622 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.012446 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008934 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.015382 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014185 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.015024 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.008405 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.017295 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.011592 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | 0.013141 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.032954 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.028952 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031338 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025331 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.013327 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.013169 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.015268 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.019857 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013975 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014209 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.015387 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014191 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.015030 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.008409 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.017304 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.011598 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | -0.013146 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032966 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.027684 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028426 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022083 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.012704 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.011108 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008934 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.032955 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.027674 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028415 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022073 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.012697 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | 0.011104 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.016546 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.019857 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012585 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012534 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.032966 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.028962 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031350 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025343 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.013334 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.013174 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013866 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.010197 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.010918 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.016552 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.019865 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012589 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012538 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.015274 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.019865 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.013980 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.008191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1867 %
Double Excitation Contribution : 4.8133 %
||T1||/||T2|| : 4.4470
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 | | 0.582963 |
| 2 3 | 2 1 | 81 | | 0.337954 |
| 3 2 | 1 1 | 49 | | 0.583197 |
| 3 2 | 2 1 | 50 | | 0.338103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.045754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043879
*******************************************************************************
--------------------------
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. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4700875406 12.7917326788
2 0.6777555268 18.4426660409
3 0.6921312622 18.8338496986
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.727969007405690
@@ 4 2 -123.520301021150075
@@ 4 3 -123.505925285807990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5223 %
Double Excitation Contribution (+/-): 0.0647 % / 0.4130 %
||T1||/||T2|| : 14.4341
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 | | 0.990174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.026998 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.022756 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018326 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017822 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.015713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6737 %
Double Excitation Contribution (+/-): 0.3652 % / 0.9612 %
||T1||/||T2|| : 8.6253
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 | | 0.567070 |
| 2 3 | 2 1 | 81 | | 0.369173 |
| 3 2 | 1 1 | 49 | | 0.567048 |
| 3 2 | 2 1 | 50 | | 0.369159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.007693 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.007709 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005805 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006491 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008400 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008001 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008399 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008000 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005805 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006492 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005084 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008354 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.009417 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006954 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.009407 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.010622 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004650 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | 0.005029 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | -0.005952 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.006882 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006961 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007663 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005155 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004968 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005595 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005589 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005084 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008349 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.009411 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006954 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.009410 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.010625 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004650 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | 0.005028 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.005952 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006783 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007339 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005943 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006782 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.006663 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.007183 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.007651 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008309 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005451 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005572 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | 0.005748 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | -0.006329 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.015382 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.013585 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014994 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012413 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.006572 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006408 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.007623 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009304 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007402 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007338 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006785 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.007340 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005943 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006782 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.006662 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.007182 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.007650 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.008309 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005451 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005572 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | 0.005749 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | -0.006330 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013413 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.012050 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013196 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010417 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006054 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005324 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.013410 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.004652 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.012049 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011508 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013197 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009748 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010418 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.006857 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006054 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | 0.005006 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005323 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006596 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009177 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.005244 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006279 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006415 |
| 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | -0.004750 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.015386 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.013586 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014993 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012411 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.006572 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006410 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.006881 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006961 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007664 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005156 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004969 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005596 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.005590 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | -0.005007 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.004653 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.006596 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009177 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006280 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006415 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.011508 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.005244 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.007623 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009304 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007403 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007338 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009747 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.006857 |
| 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | 0.004750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.004607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4161 %
Double Excitation Contribution (+/-): 0.4052 % / 1.1788 %
||T1||/||T2|| : 7.8825
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 | | -0.587135 |
| 2 3 | 2 1 | 81 | | -0.349684 |
| 3 2 | 1 1 | 49 | | 0.587201 |
| 3 2 | 2 1 | 50 | | 0.349718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.023230 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.015683 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.015698 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.009797 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006161 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006693 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006160 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006694 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006161 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006693 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006160 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006693 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005354 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008954 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010335 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.007279 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010043 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.011453 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | 0.005347 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | -0.006302 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007053 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007018 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007683 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005160 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005526 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005444 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005353 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008950 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010328 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007278 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.010043 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.011454 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.005346 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006301 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007197 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007792 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006311 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007186 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.007044 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.007611 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.008083 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008763 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005737 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005874 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | 0.006054 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | -0.006659 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.018745 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.015629 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016261 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.013257 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.006972 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006750 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009337 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010132 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007434 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007216 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007197 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007792 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006310 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007185 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.007043 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.007610 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008081 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008761 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005736 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005873 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.006054 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006659 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.014640 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.013050 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014006 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010756 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006214 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005551 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014639 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005644 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013050 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012758 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014008 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010562 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010759 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.007511 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006216 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | 0.005268 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005551 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006758 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009970 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.005323 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006001 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006315 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018746 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.015629 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016259 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.013254 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.006970 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006750 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007051 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007017 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007683 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.005159 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005526 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.005443 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005268 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.005644 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006757 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009969 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006001 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006315 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012756 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005322 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.009336 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.010131 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007434 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007215 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.010559 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.005034
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.1980565479753693
Iter. 1: Coupled cluster CCSD energy : -124.1993209610371025
Iter. 2: Coupled cluster CCSD energy : -124.2056281760926595
Iter. 3: Coupled cluster CCSD energy : -124.2053669252575503
Iter. 4: Coupled cluster CCSD energy : -124.2051695962176154
Iter. 5: Coupled cluster CCSD energy : -124.2051932378303434
Iter. 6: Coupled cluster CCSD energy : -124.2051893469584343
Iter. 7: Coupled cluster CCSD energy : -124.2051895043359480
Iter. 8: Coupled cluster CCSD energy : -124.2051897852376925
Iter. 9: Coupled cluster CCSD energy : -124.2051898243121713
Iter. 10: Coupled cluster CCSD energy : -124.2051898192994344
CCSD energy converged to within 0.10D-07 is -124.205189819299
Final 2-norm of the CC vector function: 1.05005739D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.1980565480
Total CCSD energy: -124.2051898193
+--------------------------------------------+
! 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 0.2887612471 7.8575932402
2 0.3412457820 9.2857700848
3 0.4894817854 13.3194769254
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.916428572183960
@@ 1 2 -123.863944037269562
@@ 1 3 -123.715708033931989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6284 %
Double Excitation Contribution : 4.3716 %
||T1||/||T2|| : 4.6770
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 | | 0.956961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091518 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.061423 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071230 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.068394 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.042698 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4477 %
Double Excitation Contribution : 4.5523 %
||T1||/||T2|| : 4.5790
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 | | 0.956828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.088439 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.099882 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057939 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.070881 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.044887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5774 %
Double Excitation Contribution : 5.4226 %
||T1||/||T2|| : 4.1763
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 | | 0.960993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054137 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.092665 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.047312 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051074 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.060976 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.048323 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.064673 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.048323 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.064673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194502
Printed all double excitations greater than 0.046573
--------------------------
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 0.2643625787 7.1936717001
2 0.3110971941 8.4653852741
3 0.4554028370 12.3921415666
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.940827240585961
@@ 1 2 -123.894092625242919
@@ 1 3 -123.749786982347118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1661 %
Double Excitation Contribution (+/-): 0.1042 % / 0.7296 %
||T1||/||T2|| : 10.9052
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 | | 0.952245 |
| 1 1 | 3 3 | 113 | | -0.200778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.032477 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027561 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024054 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.019616 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026838 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019257 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2348 %
Double Excitation Contribution (+/-): 0.0521 % / 0.7131 %
||T1||/||T2|| : 11.3876
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 | | 0.967311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041588 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026250 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022966 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.028901 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9894 %
Double Excitation Contribution (+/-): 0.1023 % / 0.9084 %
||T1||/||T2|| : 9.8968
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 | | 0.218268 |
| 1 1 | 3 3 | 113 | | 0.946966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050398 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.028857 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020106
*******************************************************************************
--------------------------
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 0.2679980630 7.2925982603
2 0.3951974567 10.7538698339
3 0.5473118233 14.8931123052
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.937191756280939
@@ 2 2 -123.809992362566945
@@ 2 3 -123.657877996047233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5957 %
Double Excitation Contribution : 5.4043 %
||T1||/||T2|| : 4.1837
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 | | 0.942920 |
| 2 1 | 2 3 | 64 | | 0.221125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.097608 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081577 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077613 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056696 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049107 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4268 %
Double Excitation Contribution : 4.5732 %
||T1||/||T2|| : 4.5680
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 | | -0.211531 |
| 2 1 | 2 3 | 64 | | 0.929113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072835 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.083827 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044151 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.046631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1149 %
Double Excitation Contribution : 10.8851 %
||T1||/||T2|| : 2.8613
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 | | 0.925034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.145268 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076591 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.083044 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.157665 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.074592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188801
Printed all double excitations greater than 0.065985
*******************************************************************************
--------------------------
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 0.1899681934 5.1692974989
2 0.3514364722 9.5630728706
3 0.5490977352 14.9417094405
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.015221625875725
@@ 2 2 -123.853753347092493
@@ 2 3 -123.656092084129469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4458 %
Double Excitation Contribution (+/-): 0.0584 % / 0.4957 %
||T1||/||T2|| : 13.3957
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 | | 0.794392 |
| 2 1 | 2 3 | 64 | | 0.585797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025346 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022459 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016917 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018762 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.015375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.0835 % / 0.9616 %
||T1||/||T2|| : 9.7308
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 | | -0.586943 |
| 2 1 | 2 3 | 64 | | 0.774319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021620 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025731 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.021767 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022242 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.040980 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028635 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7151 %
Double Excitation Contribution (+/-): 0.0903 % / 1.1946 %
||T1||/||T2|| : 8.7650
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 | | 0.977700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038481 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.039459 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027994 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026793 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024550 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.025279 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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 0.2679980630 7.2925982603
2 0.3951974567 10.7538698339
3 0.5473118233 14.8931123052
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.937191756280939
@@ 3 2 -123.809992362566959
@@ 3 3 -123.657877996047219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5957 %
Double Excitation Contribution : 5.4043 %
||T1||/||T2|| : 4.1837
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 | | 0.942920 |
| 3 1 | 2 3 | 64 | | 0.221125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.097608 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081577 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077613 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056696 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049107 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4268 %
Double Excitation Contribution : 4.5732 %
||T1||/||T2|| : 4.5680
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 | | -0.211531 |
| 3 1 | 2 3 | 64 | | 0.929113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072835 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.083827 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044151 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.046631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1149 %
Double Excitation Contribution : 10.8851 %
||T1||/||T2|| : 2.8613
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 | | 0.925034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.145268 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076591 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.083044 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.157665 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.074592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188801
Printed all double excitations greater than 0.065985
*******************************************************************************
--------------------------
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 0.1899681934 5.1692974989
2 0.3514364722 9.5630728706
3 0.5490977352 14.9417094405
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.015221625875739
@@ 3 2 -123.853753347092507
@@ 3 3 -123.656092084129412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4458 %
Double Excitation Contribution (+/-): 0.0584 % / 0.4957 %
||T1||/||T2|| : 13.3957
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 | | 0.794392 |
| 3 1 | 2 3 | 64 | | 0.585797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025346 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022459 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016917 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018762 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.015375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.0835 % / 0.9616 %
||T1||/||T2|| : 9.7308
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 | | -0.586943 |
| 3 1 | 2 3 | 64 | | 0.774319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021620 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025731 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.021767 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022242 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.040980 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028635 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7151 %
Double Excitation Contribution (+/-): 0.0903 % / 1.1946 %
||T1||/||T2|| : 8.7650
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 | | 0.977700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038481 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.039459 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027994 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026793 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024550 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.025279 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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 0.4642594569 12.6331424535
2 0.5914174489 16.0932874309
3 0.6786519394 18.4670586671
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.740930362448452
@@ 4 2 -123.613772370385320
@@ 4 3 -123.526537879927290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4999 %
Double Excitation Contribution : 20.5001 %
||T1||/||T2|| : 1.9693
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 | | 0.885593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.226649 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.210243 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.210243 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.171282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.178325
Printed all double excitations greater than 0.090554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7114 %
Double Excitation Contribution : 77.2886 %
||T1||/||T2|| : 0.5421
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 | | 0.147713 |
| 3 2 | 1 1 | 49 | | 0.147713 |
| 4 1 | 1 3 | 33 | | 0.401536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.508394 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.438009 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.438009 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.240515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.095313
Printed all double excitations greater than 0.175828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1350 %
Double Excitation Contribution : 67.8650 %
||T1||/||T2|| : 0.6881
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 | | -0.363670 |
| 2 3 | 2 1 | 81 | | -0.146784 |
| 3 2 | 1 1 | 49 | | 0.363670 |
| 3 2 | 2 1 | 50 | | 0.146784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.535963 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.535963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.113376
Printed all double excitations greater than 0.164760
*******************************************************************************
--------------------------
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 0.4685978819 12.7511970037
2 0.5505865974 14.9822234430
3 0.6714350180 18.2706762458
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.736591937424322
@@ 4 2 -123.654603221888181
@@ 4 3 -123.533754801338546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9482 %
Double Excitation Contribution (+/-): 0.0734 % / 0.9785 %
||T1||/||T2|| : 9.6992
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 | | 0.987707 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041102 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.035414 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031010 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027803 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9918 %
Double Excitation Contribution (+/-): 0.3794 % / 85.6288 %
||T1||/||T2|| : 0.4033
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 | | 0.215679 |
| 2 3 | 2 1 | 81 | | 0.144870 |
| 3 2 | 1 1 | 49 | | -0.215679 |
| 3 2 | 2 1 | 50 | | -0.144870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.520865 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.466848 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.466848 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.319156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.074811
Printed all double excitations greater than 0.185481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3716 %
Double Excitation Contribution (+/-): 0.3609 % / 8.2675 %
||T1||/||T2|| : 3.2542
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 | | 0.559299 |
| 2 3 | 2 1 | 81 | | 0.332841 |
| 3 2 | 1 1 | 49 | | 0.559299 |
| 3 2 | 2 1 | 50 | | 0.332842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.175984 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.175984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058748
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.2051898192994344
Iter. 1: Coupled cluster CC3 energy : -124.2151806412636432
Iter. 2: Coupled cluster CC3 energy : -124.2151566577214084
Iter. 3: Coupled cluster CC3 energy : -124.2154698478712334
Iter. 4: Coupled cluster CC3 energy : -124.2155255426327471
Iter. 5: Coupled cluster CC3 energy : -124.2155141092766826
Iter. 6: Coupled cluster CC3 energy : -124.2155150547314548
Iter. 7: Coupled cluster CC3 energy : -124.2155152447415674
Iter. 8: Coupled cluster CC3 energy : -124.2155151381928704
Iter. 9: Coupled cluster CC3 energy : -124.2155151408128120
CC3 energy converged to within 0.10D-07 is -124.215515140813
Final 2-norm of the CC vector function: 4.62354302D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.2051898193
Total CC3 energy: -124.2155151408
+--------------------------------------------+
! 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= 0.489482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858994211 7.7797189937
2 0.3397159069 9.2441400638
3 0.4862848050 13.2324826634
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.929615719685557
@@ 1 2 -123.875799233953188
@@ 1 3 -123.729230335847717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8778 %
Double Excitation Contribution : 5.1222 %
||T1||/||T2|| : 4.3038
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 | | 0.952437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101818 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062690 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073989 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075723 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050053 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.048249 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.048249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9719 %
Double Excitation Contribution : 5.0281 %
||T1||/||T2|| : 4.3461
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 | | 0.954934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093486 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103008 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059788 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194907
Printed all double excitations greater than 0.044847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5163 %
Double Excitation Contribution : 7.4837 %
||T1||/||T2|| : 3.5160
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 | | 0.950650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055248 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.095707 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.061350 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.070397 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.096115 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.070397 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.096115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054713
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= 0.486285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285903 7.779826
2 0.339718 9.244199
3 0.486289 13.232606
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.729225815263902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8778 %
Double Excitation Contribution : 5.1222 %
||T1||/||T2|| : 4.3038
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 | | 0.952438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101818 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062691 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073989 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075723 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050053 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.048249 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.048249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9719 %
Double Excitation Contribution : 5.0281 %
||T1||/||T2|| : 4.3461
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 | | 0.954934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093486 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103008 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059788 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194907
Printed all double excitations greater than 0.044847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5163 %
Double Excitation Contribution : 7.4837 %
||T1||/||T2|| : 3.5160
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 | | 0.950649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055247 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.095707 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.061350 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.070397 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.096115 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.070397 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.096115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054713
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= 0.339718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286156 7.786692
2 0.339852 9.247849
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= 0.339852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286156 7.786688
2 0.339852 9.247846
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.875663027570852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9218 %
Double Excitation Contribution : 5.0782 %
||T1||/||T2|| : 4.3234
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 | | 0.952723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101129 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062581 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073817 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075304 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050053 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.047877 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9959 %
Double Excitation Contribution : 5.0041 %
||T1||/||T2|| : 4.3570
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 | | 0.955035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093154 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.102793 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059691 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044740
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286242 7.789047
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.929272926205527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9360 %
Double Excitation Contribution : 5.0640 %
||T1||/||T2|| : 4.3298
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 | | 0.952801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100902 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062536 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073775 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075169 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050059 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.047757 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.047757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045006
--------------------------
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= 0.455403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621897577 7.1345462322
2 0.3105882663 8.4515366463
3 0.4535742293 12.3423826221
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.953325383132579
@@ 1 2 -123.904926874480410
@@ 1 3 -123.761940911479542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0185 %
Double Excitation Contribution (+/-): 0.1299 % / 0.8516 %
||T1||/||T2|| : 10.0441
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 | | 0.953262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034936 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029503 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025104 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.020016 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027460 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022577 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1337 %
Double Excitation Contribution (+/-): 0.0639 % / 0.8024 %
||T1||/||T2|| : 10.6973
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 | | 0.969253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044377 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026863 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024654 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029347 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8067 %
Double Excitation Contribution (+/-): 0.1251 % / 1.0682 %
||T1||/||T2|| : 9.0996
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 | | 0.210802 |
| 1 1 | 3 3 | 113 | | 0.948291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055173 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.029992 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021847
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= 0.453574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262191 7.134586
2 0.310589 8.451548
3 0.453575 12.342409
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.761939941992154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0185 %
Double Excitation Contribution (+/-): 0.1299 % / 0.8516 %
||T1||/||T2|| : 10.0441
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 | | 0.953262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034936 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029503 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025104 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.020016 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027460 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022577 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1337 %
Double Excitation Contribution (+/-): 0.0639 % / 0.8024 %
||T1||/||T2|| : 10.6973
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 | | 0.969252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044377 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026863 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024654 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029347 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8067 %
Double Excitation Contribution (+/-): 0.1251 % / 1.0682 %
||T1||/||T2|| : 9.0996
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 | | 0.210803 |
| 1 1 | 3 3 | 113 | | 0.948290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055173 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.029992 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021847
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= 0.310589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262398 7.140207
2 0.310683 8.454123
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.904831811993461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0257 %
Double Excitation Contribution (+/-): 0.1288 % / 0.8454 %
||T1||/||T2|| : 10.0817
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 | | 0.953226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034765 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029395 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025049 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.019986 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027434 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022419 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1385 %
Double Excitation Contribution (+/-): 0.0634 % / 0.7981 %
||T1||/||T2|| : 10.7277
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 | | 0.969154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044210 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026832 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024571 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029315 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018563
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262461 7.141921
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.953054377665794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0275 %
Double Excitation Contribution (+/-): 0.1285 % / 0.8440 %
||T1||/||T2|| : 10.0909
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 | | 0.953227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034731 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029366 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025035 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.019978 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027432 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022385 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019723
*******************************************************************************
--------------------------
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= 0.547312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2660486733 7.2395526682
2 0.3935344575 10.7086173239
3 0.5424947799 14.7620338881
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.949466467496450
@@ 2 2 -123.821980683277246
@@ 2 3 -123.673020360900992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8815 %
Double Excitation Contribution : 6.1185 %
||T1||/||T2|| : 3.9171
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 | | 0.939919 |
| 2 1 | 2 3 | 64 | | 0.217408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107966 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084696 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081531 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7006 %
Double Excitation Contribution : 5.2994 %
||T1||/||T2|| : 4.2273
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 | | -0.207043 |
| 2 1 | 2 3 | 64 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083232 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091532 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046151 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0321 %
Double Excitation Contribution : 15.9679 %
||T1||/||T2|| : 2.2940
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 | | 0.897466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107105 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178945 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082454 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085792 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.102493 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.190904 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.080930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.183338
Printed all double excitations greater than 0.079920
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= 0.542495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266055 7.239722
2 0.393541 10.708788
3 0.542506 14.762344
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.673008956552934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8816 %
Double Excitation Contribution : 6.1184 %
||T1||/||T2|| : 3.9171
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 | | 0.939920 |
| 2 1 | 2 3 | 64 | | 0.217410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107964 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084698 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081530 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7006 %
Double Excitation Contribution : 5.2994 %
||T1||/||T2|| : 4.2273
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 | | -0.207035 |
| 2 1 | 2 3 | 64 | | 0.926457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083231 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091531 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046150 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0321 %
Double Excitation Contribution : 15.9679 %
||T1||/||T2|| : 2.2940
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 | | 0.897467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107106 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178944 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082455 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085791 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.102493 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.190904 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.080930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.183338
Printed all double excitations greater than 0.079920
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= 0.393541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266262 7.245369
2 0.393747 10.714396
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= 0.393747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266262 7.245362
2 0.393747 10.714390
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.821768555713547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9207 %
Double Excitation Contribution : 6.0793 %
||T1||/||T2|| : 3.9305
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 | | 0.940121 |
| 2 1 | 2 3 | 64 | | 0.217486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107330 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084512 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081342 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060499 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193825
Printed all double excitations greater than 0.049313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7402 %
Double Excitation Contribution : 5.2598 %
||T1||/||T2|| : 4.2441
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 | | -0.207049 |
| 2 1 | 2 3 | 64 | | 0.926658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.082484 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091100 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046054 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045869
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266424 7.249779
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266424 7.249774
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.949090835105409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9497 %
Double Excitation Contribution : 6.0503 %
||T1||/||T2|| : 3.9406
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 | | 0.940281 |
| 2 1 | 2 3 | 64 | | 0.217507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.106862 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084387 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081195 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060342 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049208 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049195
*******************************************************************************
--------------------------
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= 0.549098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897952610 5.1645917696
2 0.3501007532 9.5267261075
3 0.5472180958 14.8905618522
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.025719879766712
@@ 2 2 -123.865414387613342
@@ 2 3 -123.668297044984385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.0682 % / 0.5685 %
||T1||/||T2|| : 12.4921
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 | | 0.796929 |
| 2 1 | 2 3 | 64 | | 0.581754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.1037 % / 1.1030 %
||T1||/||T2|| : 9.0482
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 | | -0.583176 |
| 2 1 | 2 3 | 64 | | 0.776144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045299 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029651 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.1125 % / 1.5919 %
||T1||/||T2|| : 7.5942
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 | | 0.976138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.039713 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
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= 0.547218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189796 5.164624
2 0.350102 9.526750
3 0.547219 14.890590
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.668296009057997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.0682 % / 0.5685 %
||T1||/||T2|| : 12.4921
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 | | 0.796929 |
| 2 1 | 2 3 | 64 | | 0.581754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.1037 % / 1.1030 %
||T1||/||T2|| : 9.0483
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 | | -0.583174 |
| 2 1 | 2 3 | 64 | | 0.776145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045299 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029651 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.1125 % / 1.5919 %
||T1||/||T2|| : 7.5942
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 | | 0.976139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.039713 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
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= 0.350102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189976 5.169511
2 0.350318 9.532633
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= 0.350318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189976 5.169507
2 0.350318 9.532631
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.865197404323780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3680 %
Double Excitation Contribution (+/-): 0.0677 % / 0.5642 %
||T1||/||T2|| : 12.5394
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 | | 0.796835 |
| 2 1 | 2 3 | 64 | | 0.581940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027969 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023222 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017878 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.1024 % / 1.0932 %
||T1||/||T2|| : 9.0906
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 | | -0.583295 |
| 2 1 | 2 3 | 64 | | 0.776135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022841 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026679 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022736 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022358 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045061 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029595 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190108 5.173091
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190108 5.173089
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.025407609662452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3715 %
Double Excitation Contribution (+/-): 0.0674 % / 0.5611 %
||T1||/||T2|| : 12.5739
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 | | 0.796820 |
| 2 1 | 2 3 | 64 | | 0.582013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027830 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023171 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017841 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015856
*******************************************************************************
--------------------------
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= 0.547312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2660486733 7.2395526682
2 0.3935344575 10.7086173239
3 0.5424947799 14.7620338881
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.949466467496421
@@ 3 2 -123.821980683277133
@@ 3 3 -123.673020360900807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8815 %
Double Excitation Contribution : 6.1185 %
||T1||/||T2|| : 3.9171
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 | | 0.939919 |
| 3 1 | 2 3 | 64 | | 0.217408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107966 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084696 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081531 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7006 %
Double Excitation Contribution : 5.2994 %
||T1||/||T2|| : 4.2273
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 | | -0.207043 |
| 3 1 | 2 3 | 64 | | 0.926455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083232 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091532 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046151 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0321 %
Double Excitation Contribution : 15.9679 %
||T1||/||T2|| : 2.2940
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 | | 0.897466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107105 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178945 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082454 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085792 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.102493 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.190904 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.080930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.183338
Printed all double excitations greater than 0.079920
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= 0.542495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266055 7.239722
2 0.393541 10.708788
3 0.542506 14.762344
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.673008956552763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8816 %
Double Excitation Contribution : 6.1184 %
||T1||/||T2|| : 3.9171
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 | | 0.939920 |
| 3 1 | 2 3 | 64 | | 0.217410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107964 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084698 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081530 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7006 %
Double Excitation Contribution : 5.2994 %
||T1||/||T2|| : 4.2273
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 | | -0.207035 |
| 3 1 | 2 3 | 64 | | 0.926457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083231 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091531 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046150 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0321 %
Double Excitation Contribution : 15.9679 %
||T1||/||T2|| : 2.2940
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 | | 0.897467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107106 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178944 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082455 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085791 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.102493 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.190904 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.080930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.183338
Printed all double excitations greater than 0.079920
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= 0.393541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266262 7.245369
2 0.393747 10.714396
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= 0.393747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266262 7.245362
2 0.393747 10.714390
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.821768555713419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9207 %
Double Excitation Contribution : 6.0793 %
||T1||/||T2|| : 3.9305
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 | | 0.940121 |
| 3 1 | 2 3 | 64 | | 0.217486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107330 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084512 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081342 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060499 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193825
Printed all double excitations greater than 0.049313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7402 %
Double Excitation Contribution : 5.2598 %
||T1||/||T2|| : 4.2441
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 | | -0.207049 |
| 3 1 | 2 3 | 64 | | 0.926658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.082484 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091100 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046054 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045869
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266424 7.249779
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266424 7.249774
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.949090835105380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9497 %
Double Excitation Contribution : 6.0503 %
||T1||/||T2|| : 3.9406
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 | | 0.940281 |
| 3 1 | 2 3 | 64 | | 0.217507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.106862 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084387 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081195 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060342 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049208 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049195
*******************************************************************************
--------------------------
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= 0.549098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897952610 5.1645917696
2 0.3501007532 9.5267261075
3 0.5472180958 14.8905618522
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.025719879766712
@@ 3 2 -123.865414387613228
@@ 3 3 -123.668297044984143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.0682 % / 0.5685 %
||T1||/||T2|| : 12.4921
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 | | 0.796929 |
| 3 1 | 2 3 | 64 | | 0.581754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.1037 % / 1.1030 %
||T1||/||T2|| : 9.0482
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 | | -0.583176 |
| 3 1 | 2 3 | 64 | | 0.776144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045299 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029651 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.1125 % / 1.5919 %
||T1||/||T2|| : 7.5942
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 | | 0.976138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.039713 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
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= 0.547218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189796 5.164624
2 0.350102 9.526750
3 0.547219 14.890590
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.668296009057769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.0682 % / 0.5685 %
||T1||/||T2|| : 12.4921
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 | | 0.796929 |
| 3 1 | 2 3 | 64 | | 0.581754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.1037 % / 1.1030 %
||T1||/||T2|| : 9.0483
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 | | -0.583174 |
| 3 1 | 2 3 | 64 | | 0.776145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045299 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029651 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.1125 % / 1.5919 %
||T1||/||T2|| : 7.5942
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 | | 0.976139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.039713 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
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= 0.350102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189976 5.169511
2 0.350318 9.532633
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= 0.350318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189976 5.169507
2 0.350318 9.532631
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.865197404323666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3680 %
Double Excitation Contribution (+/-): 0.0677 % / 0.5642 %
||T1||/||T2|| : 12.5394
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 | | 0.796835 |
| 3 1 | 2 3 | 64 | | 0.581940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027969 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023222 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017878 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.1024 % / 1.0932 %
||T1||/||T2|| : 9.0906
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 | | -0.583295 |
| 3 1 | 2 3 | 64 | | 0.776135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022841 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026679 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022736 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022358 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045061 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029595 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190108 5.173091
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190108 5.173089
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.025407609662452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3715 %
Double Excitation Contribution (+/-): 0.0674 % / 0.5611 %
||T1||/||T2|| : 12.5739
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 | | 0.796820 |
| 3 1 | 2 3 | 64 | | 0.582013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027830 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023171 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017841 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015856
*******************************************************************************
--------------------------
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= 0.678652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4542630536 12.3611264847
2 0.5605891275 15.2544061328
3 0.6478547449 17.6290243754
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.761252087182882
@@ 4 2 -123.654926013294386
@@ 4 3 -123.567660395924960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9002 %
Double Excitation Contribution : 32.0998 %
||T1||/||T2|| : 1.4544
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 | | 0.816302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.301120 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.271485 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.271485 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.210187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.164803
Printed all double excitations greater than 0.113313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9731 %
Double Excitation Contribution : 70.0269 %
||T1||/||T2|| : 0.6542
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 | | 0.109793 |
| 3 2 | 1 1 | 49 | | 0.109793 |
| 4 1 | 1 3 | 33 | | 0.513310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.489404 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.408123 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.408123 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.214153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.109495
Printed all double excitations greater than 0.167364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2501 %
Double Excitation Contribution : 93.7499 %
||T1||/||T2|| : 0.2582
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 | | -0.172459 |
| 3 2 | 1 1 | 49 | | 0.172459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.635885 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.635885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.050001
Printed all double excitations greater than 0.193649
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= 0.647855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454390 12.364588
2 0.560871 15.262078
3 0.648193 17.638216
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= 0.648193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454389 12.364552
2 0.560868 15.261996
3 0.648189 17.638118
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.567326221756673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0318 %
Double Excitation Contribution : 31.9682 %
||T1||/||T2|| : 1.4588
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 | | 0.817122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.300259 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.270894 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.270894 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.164963
Printed all double excitations greater than 0.113081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8790 %
Double Excitation Contribution : 70.1210 %
||T1||/||T2|| : 0.6528
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 | | 0.109977 |
| 3 2 | 1 1 | 49 | | 0.109977 |
| 4 1 | 1 3 | 33 | | 0.512265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.489508 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.408567 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.408567 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.214582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.109323
Printed all double excitations greater than 0.167477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3221 %
Double Excitation Contribution : 93.6779 %
||T1||/||T2|| : 0.2598
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 | | -0.173396 |
| 3 2 | 1 1 | 49 | | 0.173396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.635603 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.635603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.050288
Printed all double excitations greater than 0.193575
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= 0.560868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454733 12.373906
2 0.561632 15.282777
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= 0.561632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454730 12.373829
2 0.561625 15.282603
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.653889810595174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3873 %
Double Excitation Contribution : 31.6127 %
||T1||/||T2|| : 1.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.819328 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.297937 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.269282 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.269282 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.165393
Printed all double excitations greater than 0.112450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6365 %
Double Excitation Contribution : 70.3635 %
||T1||/||T2|| : 0.6490
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 | | 0.110600 |
| 3 2 | 1 1 | 49 | | 0.110600 |
| 4 1 | 1 3 | 33 | | 0.509447 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.489637 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.409693 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.409693 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.216053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.108879
Printed all double excitations greater than 0.167766
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455120 12.384455
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455119 12.384418
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.760396121604302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7912 %
Double Excitation Contribution : 31.2088 %
||T1||/||T2|| : 1.4847
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 | | 0.821825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.295313 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.267419 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.267419 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.208168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.165881
Printed all double excitations greater than 0.111730
*******************************************************************************
--------------------------
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= 0.671435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4672726609 12.7151359074
2 0.5104304930 13.8895202566
3 0.6517645332 17.7354151270
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.748242479882421
@@ 4 2 -123.705084647845410
@@ 4 3 -123.563750607625423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.0903 % / 1.1359 %
||T1||/||T2|| : 8.9750
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 | | 0.986926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023658 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023658 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044924 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036657 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032303 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029556 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7342 %
Double Excitation Contribution (+/-): 0.4752 % / 90.7906 %
||T1||/||T2|| : 0.3094
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 | | 0.169877 |
| 2 3 | 2 1 | 81 | | 0.114671 |
| 3 2 | 1 1 | 49 | | -0.169877 |
| 3 2 | 2 1 | 50 | | -0.114671 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540511 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.475632 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.475632 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.328915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.059107
Printed all double excitations greater than 0.191066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6420 %
Double Excitation Contribution (+/-): 0.4470 % / 51.9110 %
||T1||/||T2|| : 0.9539
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 | | 0.436844 |
| 2 3 | 2 1 | 81 | | 0.172407 |
| 3 2 | 1 1 | 49 | | 0.436844 |
| 3 2 | 2 1 | 50 | | 0.172407 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.469962 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.469962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.138046
Printed all double excitations greater than 0.144718
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= 0.651765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467282 12.715388
2 0.510664 13.895871
3 0.651953 17.740544
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= 0.651953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467282 12.715386
2 0.510662 13.895814
3 0.651952 17.740519
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.563563031746824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.0903 % / 1.1356 %
||T1||/||T2|| : 8.9761
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 | | 0.986926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023633 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023633 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044922 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036656 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032303 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029556 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7454 %
Double Excitation Contribution (+/-): 0.4744 % / 90.7802 %
||T1||/||T2|| : 0.3096
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 | | 0.169979 |
| 2 3 | 2 1 | 81 | | 0.114759 |
| 3 2 | 1 1 | 49 | | -0.169979 |
| 3 2 | 2 1 | 50 | | -0.114759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540313 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.475674 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.475674 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.328999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.059145
Printed all double excitations greater than 0.191055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9746 %
Double Excitation Contribution (+/-): 0.4467 % / 51.5787 %
||T1||/||T2|| : 0.9603
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 | | 0.438184 |
| 2 3 | 2 1 | 81 | | 0.173600 |
| 3 2 | 1 1 | 49 | | 0.438184 |
| 3 2 | 2 1 | 50 | | 0.173600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468397 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.468397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.138527
Printed all double excitations greater than 0.144257
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= 0.510662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467433 12.719495
2 0.512282 13.939901
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= 0.512282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467432 12.719477
2 0.512266 13.939459
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 -123.703249427158099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7827 %
Double Excitation Contribution (+/-): 0.0894 % / 1.1279 %
||T1||/||T2|| : 9.0082
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 | | 0.986968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023538 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023538 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044687 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036567 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032235 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029463 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8625 %
Double Excitation Contribution (+/-): 0.4693 % / 90.6682 %
||T1||/||T2|| : 0.3118
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 | | 0.171038 |
| 2 3 | 2 1 | 81 | | 0.115674 |
| 3 2 | 1 1 | 49 | | -0.171038 |
| 3 2 | 2 1 | 50 | | -0.115674 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.538865 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.475766 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.475766 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.329679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.059540
Printed all double excitations greater than 0.190932
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467472 12.720569
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.748042809110856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7847 %
Double Excitation Contribution (+/-): 0.0893 % / 1.1261 %
||T1||/||T2|| : 9.0156
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 | | 0.986976 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023501 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023501 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044639 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036550 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032220 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029444 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.8575890490
Total MP2 energy: -124.1957688158
Total CC2 energy: -124.1980565480
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2890081 | 7.86431 | 63429.945 | 97.28 |
| ^1A1 | 2 | 0.3436151 | 9.35024 | 75414.802 | 97.61 |
| ^1A1 | 3 | 0.4913827 | 13.37120 | 107846.045 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2625234 | 7.14363 | 57617.232 | 99.47 |
| ^3A1 | 2 | 0.3094058 | 8.41936 | 67906.722 | 99.57 |
| ^3A1 | 3 | 0.4548193 | 12.37626 | 99821.294 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2697209 | 7.33948 | 59196.903 | 96.75 |
| ^1B1 | 2 | 0.3955464 | 10.76336 | 86812.398 | 97.42 |
| ^1B1 | 3 | 0.5550262 | 15.10303 | 121814.161 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1875608 | 5.10379 | 41164.832 | 99.68 |
| ^3B1 | 2 | 0.3515304 | 9.56563 | 77152.008 | 99.41 |
| ^3B1 | 3 | 0.5509908 | 14.99322 | 120928.507 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2697209 | 7.33948 | 59196.903 | 96.75 |
| ^1B2 | 2 | 0.3955464 | 10.76336 | 86812.398 | 97.42 |
| ^1B2 | 3 | 0.5550262 | 15.10303 | 121814.161 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1875608 | 5.10379 | 41164.832 | 99.68 |
| ^3B2 | 2 | 0.3515304 | 9.56563 | 77152.008 | 99.41 |
| ^3B2 | 3 | 0.5509908 | 14.99322 | 120928.507 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4826668 | 13.13403 | 105933.107 | 95.99 |
| ^1A2 | 2 | 0.6932012 | 18.86296 | 152140.066 | 95.81 |
| ^1A2 | 3 | 0.6942916 | 18.89264 | 152379.396 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4700875 | 12.79173 | 103172.289 | 99.52 |
| ^3A2 | 2 | 0.6777555 | 18.44267 | 148750.143 | 98.67 |
| ^3A2 | 3 | 0.6921313 | 18.83385 | 151905.252 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9090484524
2 ^1A1 -123.8544414248
3 ^1A1 -123.7066738064
1 ^3A1 -123.9355331213
2 ^3A1 -123.8886507519
3 ^3A1 -123.7432372607
1 ^1B1 -123.9283356087
2 ^1B1 -123.8025101557
3 ^1B1 -123.6430303880
1 ^3B1 -124.0104957723
2 ^3B1 -123.8465261321
3 ^3B1 -123.6470657234
1 ^1B2 -123.9283356087
2 ^1B2 -123.8025101557
3 ^1B2 -123.6430303880
1 ^3B2 -124.0104957723
2 ^3B2 -123.8465261321
3 ^3B2 -123.6470657234
1 ^1A2 -123.7153897952
2 ^1A2 -123.5048553941
3 ^1A2 -123.5037649294
1 ^3A2 -123.7279690074
2 ^3A2 -123.5203010212
3 ^3A2 -123.5059252858
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.1980565480
Total CCSD energy: -124.2051898193
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2887612 | 7.85759 | 63375.768 | 95.63 |
| ^1A1 | 2 | 0.3412458 | 9.28577 | 74894.792 | 95.45 |
| ^1A1 | 3 | 0.4894818 | 13.31948 | 107428.833 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2643626 | 7.19367 | 58020.879 | 99.17 |
| ^3A1 | 2 | 0.3110972 | 8.46539 | 68277.941 | 99.23 |
| ^3A1 | 3 | 0.4554028 | 12.39214 | 99949.369 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2679981 | 7.29260 | 58818.776 | 94.60 |
| ^1B1 | 2 | 0.3951975 | 10.75387 | 86735.815 | 95.43 |
| ^1B1 | 3 | 0.5473118 | 14.89311 | 120121.060 | 89.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1899682 | 5.16930 | 41693.199 | 99.45 |
| ^3B1 | 2 | 0.3514365 | 9.56307 | 77131.389 | 98.95 |
| ^3B1 | 3 | 0.5490977 | 14.94171 | 120513.022 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2679981 | 7.29260 | 58818.776 | 94.60 |
| ^1B2 | 2 | 0.3951975 | 10.75387 | 86735.815 | 95.43 |
| ^1B2 | 3 | 0.5473118 | 14.89311 | 120121.060 | 89.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1899682 | 5.16930 | 41693.199 | 99.45 |
| ^3B2 | 2 | 0.3514365 | 9.56307 | 77131.389 | 98.95 |
| ^3B2 | 3 | 0.5490977 | 14.94171 | 120513.022 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4642595 | 12.63314 | 101893.172 | 79.50 |
| ^1A2 | 2 | 0.5914174 | 16.09329 | 129801.125 | 22.71 |
| ^1A2 | 3 | 0.6786519 | 18.46706 | 148946.883 | 32.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4685979 | 12.75120 | 102845.346 | 98.95 |
| ^3A2 | 2 | 0.5505866 | 14.98222 | 120839.789 | 13.99 |
| ^3A2 | 3 | 0.6714350 | 18.27068 | 147362.952 | 91.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9164285722
2 ^1A1 -123.8639440373
3 ^1A1 -123.7157080339
1 ^3A1 -123.9408272406
2 ^3A1 -123.8940926252
3 ^3A1 -123.7497869823
1 ^1B1 -123.9371917563
2 ^1B1 -123.8099923626
3 ^1B1 -123.6578779960
1 ^3B1 -124.0152216259
2 ^3B1 -123.8537533471
3 ^3B1 -123.6560920841
1 ^1B2 -123.9371917563
2 ^1B2 -123.8099923626
3 ^1B2 -123.6578779960
1 ^3B2 -124.0152216259
2 ^3B2 -123.8537533471
3 ^3B2 -123.6560920841
1 ^1A2 -123.7409303624
2 ^1A2 -123.6137723704
3 ^1A2 -123.5265378799
1 ^3A2 -123.7365919374
2 ^3A2 -123.6546032219
3 ^3A2 -123.5337548013
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.2051898193
Total CC3 energy: -124.2155151408
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2862422 | 7.78905 | 62822.904 | 94.94 |
| ^1A1 | 2 | 0.3398521 | 9.24785 | 74588.917 | 95.00 |
| ^1A1 | 3 | 0.4862893 | 13.23261 | 106728.169 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2624608 | 7.14192 | 57603.479 | 99.03 |
| ^3A1 | 2 | 0.3106833 | 8.45412 | 68187.108 | 99.14 |
| ^3A1 | 3 | 0.4535752 | 12.34241 | 99548.249 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2664243 | 7.24977 | 58473.376 | 93.95 |
| ^1B1 | 2 | 0.3937466 | 10.71439 | 86417.386 | 94.74 |
| ^1B1 | 3 | 0.5425062 | 14.76234 | 119066.344 | 84.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1901075 | 5.17309 | 41723.780 | 99.37 |
| ^3B1 | 2 | 0.3503177 | 9.53263 | 76885.855 | 98.80 |
| ^3B1 | 3 | 0.5472191 | 14.89059 | 120100.716 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2664243 | 7.24977 | 58473.376 | 93.95 |
| ^1B2 | 2 | 0.3937466 | 10.71439 | 86417.386 | 94.74 |
| ^1B2 | 3 | 0.5425062 | 14.76234 | 119066.344 | 84.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1901075 | 5.17309 | 41723.780 | 99.37 |
| ^3B2 | 2 | 0.3503177 | 9.53263 | 76885.855 | 98.80 |
| ^3B2 | 3 | 0.5472191 | 14.89059 | 120100.716 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4551190 | 12.38442 | 99887.078 | 68.79 |
| ^1A2 | 2 | 0.5616253 | 15.28260 | 123262.511 | 29.64 |
| ^1A2 | 3 | 0.6481889 | 17.63812 | 142261.023 | 6.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4674723 | 12.72057 | 102598.317 | 98.78 |
| ^3A2 | 2 | 0.5122657 | 13.93946 | 112429.328 | 8.86 |
| ^3A2 | 3 | 0.6519521 | 17.74052 | 143086.947 | 47.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9292729262
2 ^1A1 -123.8756630276
3 ^1A1 -123.7292258153
1 ^3A1 -123.9530543777
2 ^3A1 -123.9048318120
3 ^3A1 -123.7619399420
1 ^1B1 -123.9490908351
2 ^1B1 -123.8217685557
3 ^1B1 -123.6730089566
1 ^3B1 -124.0254076097
2 ^3B1 -123.8651974043
3 ^3B1 -123.6682960091
1 ^1B2 -123.9490908351
2 ^1B2 -123.8217685557
3 ^1B2 -123.6730089566
1 ^3B2 -124.0254076097
2 ^3B2 -123.8651974043
3 ^3B2 -123.6682960091
1 ^1A2 -123.7603961216
2 ^1A2 -123.6538898106
3 ^1A2 -123.5673262218
1 ^3A2 -123.7480428091
2 ^3A2 -123.7032494272
3 ^3A2 -123.5635630317
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 40407.184 10217.602
Date and time (Linux) : Wed Jan 22 14:33:16 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 13 minutes 35 seconds
Total wall time used in DALTON: 2 hours 50 minutes 20 seconds
Date and time (Linux) : Wed Jan 22 14:33:16 2020
Host name : nazare053.cluster
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