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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 13:32:46 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.10064771 Isotope 1
5 : 0.00000000 0.00000000 -1.89935229 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 -1.8993522931
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.566650 0.000000 1.000000 0.000000
IC 17.566650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28769.23 MHz ( 0.959638 cm-1)
@ Nuclear repulsion energy : 15.000000000000 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 0.40906790 1.03974682 3.46822206
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.70 seconds
Total CPU time used in HERMIT: 5.04 seconds
Total wall time used in HERMIT: 1.28 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
-26.383522 -7.697255 -1.662777 -0.796894 -0.423548
-0.221104
Huckel EWMO eigenvalues for symmetry : 2
-0.749109 -0.290791
Huckel EWMO eigenvalues for symmetry : 3
-0.749109 -0.290791
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:32:47 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -123.989965042 1.65D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.990614
@ MULPOP B 0.61; F -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.086344373 6.37D-01 -9.64D-02 5 1 1 0
Virial theorem: -V/T = 2.011141
@ MULPOP B 0.39; F -0.39;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.102255599 1.96D-01 -1.59D-02 5 1 1 0
Virial theorem: -V/T = 2.000895
@ MULPOP B 0.44; F -0.44;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.104834892 5.28D-02 -2.58D-03 5 1 1 0
Virial theorem: -V/T = 2.003211
@ MULPOP B 0.42; F -0.42;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.105370784 2.10D-02 -5.36D-04 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.105476175 4.51D-03 -1.05D-04 5 1 1 0
Virial theorem: -V/T = 2.003113
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 7 -124.105480095 6.02D-04 -3.92D-06 5 1 1 0
Virial theorem: -V/T = 2.003129
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 8 -124.105480161 7.35D-05 -6.59D-08 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 9 -124.105480162 6.90D-06 -7.48D-10 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 10 -124.105480162 1.28D-06 -4.89D-12 5 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 11 -124.105480162 3.73D-07 -1.99D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.105480161820 3.73D-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 -26.29347409 -7.78170766 -1.55433124 -0.72256689 -0.44708355
0.11967170 0.12945713 0.31679728 0.36379882 0.41807351
0.48809869 0.63510653 0.72027303 1.06154769 1.06386064
1.13334548 1.17023167 1.24715469 1.52829747 1.78899171
1.79692241 2.14280517 2.29949855 2.38464128 2.50554501
2 B1 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976
0.73470110 1.09165314 1.19544293 1.37403861 1.50607073
2.19817731 2.38099231 2.42771445 3.35570894 3.76676495
3.89528434 4.01672044 4.06181623 4.59267102 4.92509772
5.33674977
3 B2 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976
0.73470110 1.09165314 1.19544293 1.37403861 1.50607073
2.19817731 2.38099231 2.42771445 3.35570894 3.76676495
3.89528434 4.01672044 4.06181623 4.59267102 4.92509772
5.33674977
4 A2 0.36379882 1.06386064 1.17023167 1.79692241 2.38464128
3.35811881 3.40111597 3.92996381 4.90613152 5.01991869
5.47727684 11.98487595 12.03448143 15.01021299 15.39381041
31.44705001
E(LUMO) : 0.04180919 au (symmetry 3)
- E(HOMO) : -0.44708355 au (symmetry 1)
------------------------------------------
gap : 0.48889275 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.598 0.966
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.105480161820
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -139.105480161820
@ Final gradient norm: 0.000000372650
Date and time (Linux) : Wed Jan 22 13:32:48 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9986 -0.0057 0.0030 -0.0041 0.1493 -0.0523
2 B :s 0.0000 -0.0080 0.1053 -0.5241 -0.8352 0.9199 -0.5091
3 B :s -0.0000 -0.0092 -0.0010 -0.0678 0.0386 4.4848 -1.5178
4 B :s 0.0000 0.0180 -0.0240 0.1497 -0.0942 -4.9374 2.1014
5 B :s 0.0000 0.0023 -0.0159 0.1498 -0.0954 -8.2078 2.0299
6 B :pz 0.0001 0.0330 0.0992 -0.2338 0.4783 -0.2530 -0.2575
7 B :pz -0.0001 -0.0186 -0.0010 -0.0183 -0.0138 -0.1204 -0.6311
8 B :pz 0.0003 -0.0207 -0.0436 0.1337 -0.0312 0.7917 3.0426
9 B :pz -0.0000 -0.0082 -0.0203 0.0694 -0.0784 -0.2556 -1.5545
10 B :dxx -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631
11 B :dyy -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631
12 B :dzz 0.0000 0.0011 0.0045 -0.0027 0.0025 -0.1964 0.0734
13 B :dxx 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203
14 B :dyy 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203
15 B :dzz -0.0002 -0.0047 0.0016 -0.0393 0.0325 1.5543 -0.5345
16 B :dxx -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735
17 B :dyy -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735
18 B :dzz 0.0000 -0.0007 0.0012 -0.0038 0.0195 1.7223 -0.3605
19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149
20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149
21 B :fzzz -0.0000 0.0008 0.0017 -0.0023 0.0009 -0.0026 -0.0149
22 B :fxxz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018
23 B :fyyz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018
24 B :fzzz -0.0001 0.0005 0.0028 -0.0087 -0.0013 -0.0365 -0.2895
25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212
26 B :g500 -0.0000 0.0003 0.0001 0.0010 -0.0011 -0.1243 0.0425
27 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451
28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212
29 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451
30 B :g500 0.0000 0.0002 0.0007 0.0011 -0.0007 -0.0633 0.0240
31 F :s 1.0017 0.0001 -0.0080 0.0001 0.0002 0.0031 0.0097
32 F :s 0.0066 0.0008 0.9338 0.1733 0.0567 0.1093 0.1912
33 F :s -0.0000 -0.0003 0.0062 0.0115 -0.0035 -0.0195 -0.0733
34 F :s -0.0023 0.0001 -0.0053 -0.0038 0.0062 0.0985 0.0251
35 F :s -0.0029 0.0024 -0.0094 0.0329 0.0286 -0.3001 0.3584
36 F :pz -0.0043 -0.0012 -0.0445 0.7877 -0.3612 0.0191 -0.1561
37 F :pz 0.0023 0.0015 0.0033 -0.0036 0.0021 0.0388 0.0519
38 F :pz 0.0020 -0.0042 -0.0179 -0.0198 0.0042 -0.1992 -0.2281
39 F :pz 0.0010 -0.0004 0.0055 0.0072 -0.0322 0.3218 0.1474
46 F :dxx 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534
47 F :dyy 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534
48 F :dzz 0.0003 0.0007 0.0094 -0.0084 0.0023 -0.0166 -0.0493
52 F :fxxz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204
53 F :fyyz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204
54 F :fzzz -0.0001 0.0003 0.0004 0.0044 -0.0018 0.0223 0.0230
Orbital 8 9 10 11 12 13 14
1 B :s -0.0432 0.0000 0.1426 0.3036 0.0310 -0.0212 -0.2877
2 B :s -0.4419 0.0000 0.2429 0.8411 0.1003 -0.3016 -1.6496
3 B :s -1.3766 0.0000 5.6020 9.7712 0.6378 -1.3286 -10.0003
4 B :s 1.4793 -0.0000 -11.1389 -14.0061 -0.8315 4.7453 22.1788
5 B :s 2.4218 -0.0000 -3.3885 -10.0860 -0.9448 -1.8107 2.8535
6 B :pz -0.6776 0.0000 -0.4078 0.2367 1.0400 -0.8750 -0.1586
7 B :pz 0.9286 0.0000 0.6337 -0.4107 2.6840 -1.2147 -1.1841
8 B :pz -4.4328 0.0000 -4.4156 2.8042 -11.3528 6.7863 8.4911
9 B :pz 1.6515 -0.0000 0.4319 -0.0185 0.6916 -1.1297 0.0853
10 B :dxx 0.0359 -0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251
11 B :dyy 0.0359 0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251
12 B :dzz 0.0879 -0.0000 -0.2384 -0.4037 -0.1715 -0.1672 0.2976
13 B :dxx -0.3678 0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489
14 B :dyy -0.3678 -0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489
15 B :dzz -0.5804 0.0000 1.8945 3.2360 1.1229 0.8757 -2.7285
16 B :dxx -0.6365 -0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132
17 B :dyy -0.6365 0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132
18 B :dzz -0.2040 0.0000 -0.1384 3.8176 -0.5204 0.0056 0.4772
19 B :fxxz 0.0209 0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047
20 B :fyyz 0.0209 -0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047
21 B :fzzz 0.0252 0.0000 0.0081 -0.0069 0.0584 -0.0202 -0.0148
22 B :fxxz 0.4128 -0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011
23 B :fyyz 0.4128 0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011
24 B :fzzz 0.4592 0.0000 0.1186 -0.0744 1.2541 -0.3990 -0.2482
25 B :g500 0.0102 -0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424
26 B :g500 0.0205 -0.0000 -0.1299 -0.2842 0.0248 0.1105 0.2847
27 B :g500 0.0401 -0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369
28 B :g500 0.0102 0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424
29 B :g500 0.0401 0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369
30 B :g500 0.0341 -0.0000 -0.0987 -0.1193 -0.0705 -0.0690 0.1108
31 F :s -0.0100 0.0000 0.0125 -0.0186 0.0189 0.0383 -0.1242
32 F :s 0.0910 -0.0000 0.2715 -0.2009 0.0713 0.0598 -0.1333
33 F :s 0.1000 -0.0000 -0.1593 0.2117 -0.2600 -0.3896 1.6188
34 F :s 0.0264 0.0000 -0.6324 0.5648 -0.2665 0.3154 2.3753
35 F :s -0.5136 -0.0000 4.7539 -4.1222 2.2859 -0.5519 -16.3603
36 F :pz -0.4074 0.0000 -0.1096 -0.0121 -0.0229 -0.4408 -0.0261
37 F :pz -0.1188 -0.0000 -0.0002 0.0252 0.0148 0.3875 0.0041
38 F :pz 0.4782 0.0000 0.1912 -0.2073 -0.2023 -1.9065 -0.1079
39 F :pz -0.3198 0.0000 -1.9914 1.1954 0.5475 2.6056 3.8085
40 F :dxx 0.0041 -0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466
41 F :dyy 0.0041 0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466
42 F :dzz 0.0039 0.0000 -0.0058 0.0073 -0.0014 -0.0116 0.0512
43 F :dxx 0.0086 -0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204
44 F :dyy 0.0086 0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204
45 F :dzz 0.0029 -0.0000 -0.0125 0.0079 -0.0274 -0.0368 0.1155
46 F :dxx 0.0796 -0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925
47 F :dyy 0.0796 0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925
48 F :dzz 0.0427 -0.0000 -0.1015 0.1596 -0.2840 -0.3521 1.3819
49 F :fxxz -0.0013 -0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021
50 F :fyyz -0.0013 0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021
51 F :fzzz -0.0013 -0.0000 -0.0032 0.0022 0.0047 0.0108 0.0005
52 F :fxxz -0.0481 0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012
53 F :fyyz -0.0481 -0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012
54 F :fzzz -0.0475 -0.0000 -0.0365 0.0305 0.0280 0.2071 0.0203
55 F :g500 0.0010 -0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155
56 F :g500 0.0020 -0.0000 -0.0010 0.0029 -0.0086 -0.0121 0.0309
57 F :g500 0.0030 -0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356
58 F :g500 0.0010 0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155
59 F :g500 0.0030 0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356
60 F :g500 0.0018 0.0000 -0.0032 0.0040 0.0014 -0.0015 0.0196
Orbital 15
10 B :dxx -0.3495
11 B :dyy 0.3495
13 B :dxx 2.4409
14 B :dyy -2.4409
16 B :dxx -0.5806
17 B :dyy 0.5806
22 B :fxxz 0.0743
23 B :fyyz -0.0743
25 B :g500 -0.1848
27 B :g500 -0.1852
28 B :g500 0.1848
29 B :g500 0.1852
46 F :dxx 0.0318
47 F :dyy -0.0318
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704
2 B :px -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007
3 B :px 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248
4 B :px 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024
5 B :dxz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799
6 B :dxz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851
7 B :dxz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448
8 B :fxxx -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
9 B :fxyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
10 B :fxzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023
11 B :fxxx -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
12 B :fxyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
13 B :fxzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405
14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606
17 F :px -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970
18 F :px 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117
19 F :px -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411
20 F :px -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427
22 F :dxz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108
23 F :dxz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527
24 F :fxxx -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
25 F :fxyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
26 F :fxzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038
27 F :fxxx 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
28 F :fxyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
29 F :fxzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856
Orbital 8 9 10 11
1 B :px -0.0000 0.0843 1.1343 0.0293
2 B :px 0.0000 0.1998 -2.1062 0.0887
3 B :px -0.0000 -0.9135 10.0137 -0.1296
4 B :px 0.0000 -0.0725 -1.2475 0.2126
5 B :dxz -0.0000 -0.1146 0.0178 -0.5557
6 B :dxz -0.0000 0.8326 -0.0451 2.8250
7 B :dxz -0.0000 -0.7027 0.0892 0.2679
8 B :fxxx 0.0260 -0.0157 -0.0725 0.0123
9 B :fxyy -0.0779 -0.0157 -0.0725 0.0123
10 B :fxzz 0.0000 0.0839 -0.0790 -0.0578
11 B :fxxx -0.2174 0.2684 -1.4801 -0.0051
12 B :fxyy 0.6522 0.2684 -1.4801 -0.0051
13 B :fxzz 0.0000 -0.7501 -1.4290 0.5428
14 B :g500 -0.0011 -0.0580 0.0035 -0.2494
15 B :g500 0.0034 -0.0580 0.0035 -0.2494
16 B :g500 0.0000 -0.0770 0.0021 -0.2634
17 F :px 0.0000 0.1272 0.0545 -0.5710
18 F :px 0.0000 -0.1602 -0.0495 -1.3962
19 F :px -0.0000 0.6629 0.2178 6.0334
20 F :px 0.0000 0.6504 -0.2012 -1.6766
21 F :dxz -0.0000 0.0114 0.0027 0.0006
22 F :dxz -0.0000 0.0051 0.0041 0.1193
23 F :dxz 0.0000 -0.0217 0.0209 1.1675
24 F :fxxx 0.0001 -0.0003 -0.0002 -0.0279
25 F :fxyy -0.0002 -0.0003 -0.0002 -0.0279
26 F :fxzz 0.0000 -0.0077 -0.0015 -0.0268
27 F :fxxx -0.0009 -0.0739 -0.0210 -0.6539
28 F :fxyy 0.0028 -0.0739 -0.0210 -0.6539
29 F :fxzz 0.0000 -0.0322 -0.0149 -0.6655
30 F :g500 -0.0000 0.0036 0.0002 -0.0220
31 F :g500 0.0000 0.0036 0.0002 -0.0220
32 F :g500 -0.0000 0.0020 0.0003 -0.0221
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704
2 B :py -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007
3 B :py 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248
4 B :py 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024
5 B :dyz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799
6 B :dyz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851
7 B :dyz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448
8 B :fxxy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
9 B :fyyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008
10 B :fyzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023
11 B :fxxy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
12 B :fyyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243
13 B :fyzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405
14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586
16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606
17 F :py -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970
18 F :py 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117
19 F :py -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411
20 F :py -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427
22 F :dyz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108
23 F :dyz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527
24 F :fxxy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
25 F :fyyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022
26 F :fyzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038
27 F :fxxy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
28 F :fyyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884
29 F :fyzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856
Orbital 8 9 10 11
1 B :py -0.0000 0.0843 1.1343 0.0293
2 B :py 0.0000 0.1998 -2.1062 0.0887
3 B :py 0.0000 -0.9135 10.0137 -0.1296
4 B :py 0.0000 -0.0725 -1.2475 0.2126
5 B :dyz -0.0000 -0.1146 0.0178 -0.5557
6 B :dyz -0.0000 0.8326 -0.0451 2.8250
7 B :dyz -0.0000 -0.7027 0.0892 0.2679
8 B :fxxy -0.0779 -0.0157 -0.0725 0.0123
9 B :fyyy 0.0260 -0.0157 -0.0725 0.0123
10 B :fyzz 0.0000 0.0839 -0.0790 -0.0578
11 B :fxxy 0.6522 0.2684 -1.4801 -0.0051
12 B :fyyy -0.2174 0.2684 -1.4801 -0.0051
13 B :fyzz -0.0000 -0.7501 -1.4290 0.5428
14 B :g500 0.0034 -0.0580 0.0035 -0.2494
15 B :g500 -0.0011 -0.0580 0.0035 -0.2494
16 B :g500 0.0000 -0.0770 0.0021 -0.2634
17 F :py 0.0000 0.1272 0.0545 -0.5710
18 F :py 0.0000 -0.1602 -0.0495 -1.3962
19 F :py -0.0000 0.6629 0.2178 6.0334
20 F :py 0.0000 0.6504 -0.2012 -1.6766
21 F :dyz -0.0000 0.0114 0.0027 0.0006
22 F :dyz -0.0000 0.0051 0.0041 0.1193
23 F :dyz 0.0000 -0.0217 0.0209 1.1675
24 F :fxxy -0.0002 -0.0003 -0.0002 -0.0279
25 F :fyyy 0.0001 -0.0003 -0.0002 -0.0279
26 F :fyzz 0.0000 -0.0077 -0.0015 -0.0268
27 F :fxxy 0.0028 -0.0739 -0.0210 -0.6539
28 F :fyyy -0.0009 -0.0739 -0.0210 -0.6539
29 F :fyzz 0.0000 -0.0322 -0.0149 -0.6655
30 F :g500 0.0000 0.0036 0.0002 -0.0220
31 F :g500 -0.0000 0.0036 0.0002 -0.0220
32 F :g500 -0.0000 0.0020 0.0003 -0.0221
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2610 0.6990 0.1197 0.0069 -1.6133 0.0000 0.0142
2 B :dxy -1.4930 -4.8817 -0.8490 -0.1192 7.0279 -0.0000 -0.0267
3 B :dxy 1.3241 1.1611 0.1521 -0.1251 -0.8528 0.0000 -0.0317
4 B :fxyz -0.0005 0.0133 -0.1158 0.0512 -0.0179 -0.0000 -0.1768
5 B :fxyz 0.0108 -0.1486 0.9625 -0.5517 0.0312 0.0000 0.0402
6 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 -0.2887 0.1039
7 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 0.2887 0.1039
8 B :g500 0.1247 0.3705 0.0720 0.0430 -0.7344 -0.0000 -0.5980
10 F :dxy 0.0025 -0.0060 0.0156 0.1006 -0.0038 0.0000 0.0276
11 F :dxy 0.0070 -0.0636 0.2144 1.0808 -0.0580 -0.0000 0.2535
12 F :fxyz 0.0001 0.0013 -0.0037 -0.0001 -0.0013 -0.0000 -0.0262
13 F :fxyz -0.0026 -0.0019 0.0118 0.0023 0.0088 -0.0000 0.2578
14 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 -0.0003 -0.0044
15 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 0.0003 -0.0044
16 F :g500 0.0005 0.0012 -0.0046 -0.0226 0.0003 -0.0000 -0.0091
Orbital 8 9 10
1 B :dxy 0.0005 0.0248 0.3508
2 B :dxy -0.0367 2.1975 5.0869
3 B :dxy 0.0183 -0.2217 -0.4612
4 B :fxyz -1.1855 0.0916 -0.0411
5 B :fxyz 0.6050 0.1132 -0.0255
6 B :g500 -0.0149 -0.3021 -0.6369
7 B :g500 -0.0149 -0.3021 -0.6369
8 B :g500 0.1346 0.0115 -0.7335
9 F :dxy -0.0015 -0.0541 0.0215
10 F :dxy -0.0293 -0.0277 0.0096
11 F :dxy -0.1188 0.0367 -0.0380
12 F :fxyz -0.0064 -0.0779 0.0260
13 F :fxyz 0.0461 0.9494 -0.3195
14 F :g500 0.0002 -0.0360 0.0145
15 F :g500 0.0002 -0.0360 0.0145
16 F :g500 -0.0066 -0.0324 0.0096
Total CPU time used in SIRIUS : 2.70 seconds
Total wall time used in SIRIUS : 0.99 seconds
Date and time (Linux) : Wed Jan 22 13:32:48 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| 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 -26.2935
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7817
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 : -124.4691574267238536
Iter. 1: Coupled cluster CC2 energy : -124.4686875082204978
Iter. 2: Coupled cluster CC2 energy : -124.4748564819463752
Iter. 3: Coupled cluster CC2 energy : -124.4779571782041785
Iter. 4: Coupled cluster CC2 energy : -124.4783085359165966
Iter. 5: Coupled cluster CC2 energy : -124.4783625677263359
Iter. 6: Coupled cluster CC2 energy : -124.4784133983482377
Iter. 7: Coupled cluster CC2 energy : -124.4784245926377082
Iter. 8: Coupled cluster CC2 energy : -124.4784212365500480
Iter. 9: Coupled cluster CC2 energy : -124.4784209367481225
Iter. 10: Coupled cluster CC2 energy : -124.4784207446303412
Iter. 11: Coupled cluster CC2 energy : -124.4784206261825688
Iter. 12: Coupled cluster CC2 energy : -124.4784205211312411
Iter. 13: Coupled cluster CC2 energy : -124.4784204735783533
Iter. 14: Coupled cluster CC2 energy : -124.4784204466376281
Iter. 15: Coupled cluster CC2 energy : -124.4784204376689445
CC2 energy converged to within 0.10D-07 is -124.478420437669
Final 2-norm of the CC vector function: 8.63685560D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1054801618
Total MP2 energy: -124.4691574267
Total CC2 energy: -124.4784204377
+--------------------------------------------+
! 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.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857959210 7.7769026125
2 0.2924282900 7.9573785543
3 0.3534387414 9.6175573877
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192624516648834
@@ 1 2 -124.185992147624361
@@ 1 3 -124.124981696241178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6983 %
Double Excitation Contribution : 8.3017 %
||T1||/||T2|| : 3.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.638888 |
| 2 2 | 2 1 | 167 | | -0.212140 |
| 3 3 | 1 1 | 197 | | 0.638918 |
| 3 3 | 2 1 | 198 | | 0.212153 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | 0.058266 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | -0.058269 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.089875 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.058651 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.089879 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.058654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0175 %
Double Excitation Contribution : 9.9825 %
||T1||/||T2|| : 3.0029
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 | | 0.208964 |
| 2 2 | 1 1 | 166 | | 0.597228 |
| 2 2 | 2 1 | 167 | | 0.197687 |
| 3 3 | 1 1 | 197 | | 0.597265 |
| 3 3 | 2 1 | 198 | | 0.197703 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.085730 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.144281 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.085736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.189755
Printed all double excitations greater than 0.063190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3135 %
Double Excitation Contribution : 4.6865 %
||T1||/||T2|| : 4.5098
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 | | 0.877266 |
| 1 1 | 3 3 | 113 | | 0.203163 |
| 2 2 | 1 1 | 166 | | -0.210716 |
| 3 3 | 1 1 | 197 | | -0.210713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062784 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.048369 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.045680 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.045680 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.055493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043297
--------------------------
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.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739429420 7.4543666469
2 0.2790407118 7.5930840188
3 0.2820850410 7.6759244319
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.204477495650053
@@ 1 2 -124.199379725877023
@@ 1 3 -124.196335396620384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3483 %
Double Excitation Contribution (+/-): 1.3099 % / 1.3418 %
||T1||/||T2|| : 6.0590
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 | | 0.257390 |
| 1 1 | 3 3 | 113 | | 0.201796 |
| 2 2 | 1 1 | 166 | | 0.608520 |
| 2 2 | 2 1 | 167 | | 0.199483 |
| 3 3 | 1 1 | 197 | | 0.608457 |
| 3 3 | 2 1 | 198 | | 0.199454 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.063790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6637 %
Double Excitation Contribution (+/-): 0.5650 % / 0.7713 %
||T1||/||T2|| : 8.5927
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 | | 0.395235 |
| 1 1 | 2 3 | 112 | | 0.578552 |
| 1 1 | 3 3 | 113 | | 0.470043 |
| 2 2 | 1 1 | 166 | | -0.334416 |
| 3 3 | 1 1 | 197 | | -0.334297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.035281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8010 %
Double Excitation Contribution (+/-): 0.9486 % / 2.2504 %
||T1||/||T2|| : 5.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.655740 |
| 2 2 | 2 1 | 167 | | -0.214705 |
| 3 3 | 1 1 | 197 | | 0.655926 |
| 3 3 | 2 1 | 198 | | 0.214735 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.076903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035771
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152450609 5.8571160510
2 0.4050897965 11.0230540929
3 0.4113890621 11.1944658298
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.263175376787132
@@ 2 2 -124.073330641139108
@@ 2 3 -124.067031375523186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9926 %
Double Excitation Contribution : 4.0074 %
||T1||/||T2|| : 4.8942
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 | | 0.909109 |
| 2 1 | 2 3 | 64 | | 0.284097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.044377 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047282 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.041543 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.046766 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.054431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1539 %
Double Excitation Contribution : 7.8461 %
||T1||/||T2|| : 3.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.462678 |
| 1 2 | 2 1 | 95 | | 0.559197 |
| 1 2 | 3 1 | 96 | | 0.244002 |
| 2 1 | 1 2 | 32 | | -0.519631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.070567 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.058572 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.061612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9812 %
Double Excitation Contribution : 6.0188 %
||T1||/||T2|| : 3.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.314889 |
| 1 2 | 2 1 | 95 | | -0.326772 |
| 2 1 | 1 2 | 32 | | -0.416899 |
| 2 1 | 1 3 | 63 | | -0.332427 |
| 2 1 | 2 3 | 64 | | 0.614123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.193888
Printed all double excitations greater than 0.049067
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1122915653 3.0556089281
2 0.3679402973 10.0121647963
3 0.3954756331 10.7614393993
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.366128872325021
@@ 2 2 -124.110480140362426
@@ 2 3 -124.082944804521105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5826 %
Double Excitation Contribution (+/-): 0.1002 % / 0.3172 %
||T1||/||T2|| : 15.4467
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 | | 0.903682 |
| 2 1 | 2 3 | 64 | | 0.396652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.013309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.012921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 0.7544 % / 1.8385 %
||T1||/||T2|| : 6.1291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.871094 |
| 2 1 | 2 2 | 33 | | -0.320811 |
| 2 1 | 2 3 | 64 | | -0.202719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039792 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042353 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.034694 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4561 %
Double Excitation Contribution (+/-): 0.7384 % / 1.8054 %
||T1||/||T2|| : 6.1895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.543740 |
| 1 2 | 2 1 | 95 | | 0.697532 |
| 1 2 | 3 1 | 96 | | 0.336589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.040634 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.035885 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.032246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031899
*******************************************************************************
--------------------------
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.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152450609 5.8571160510
2 0.4050897965 11.0230540929
3 0.4113890621 11.1944658298
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.263175376787146
@@ 3 2 -124.073330641139151
@@ 3 3 -124.067031375523214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9926 %
Double Excitation Contribution : 4.0074 %
||T1||/||T2|| : 4.8942
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 | | 0.909109 |
| 3 1 | 2 3 | 64 | | 0.284097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.044377 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054431 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.041543 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.046766 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.047282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1539 %
Double Excitation Contribution : 7.8461 %
||T1||/||T2|| : 3.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.462678 |
| 1 3 | 2 1 | 111 | | 0.559197 |
| 1 3 | 3 1 | 112 | | 0.244002 |
| 3 1 | 1 2 | 32 | | -0.519631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.061612 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.058572 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.070567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9812 %
Double Excitation Contribution : 6.0188 %
||T1||/||T2|| : 3.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.314889 |
| 1 3 | 2 1 | 111 | | -0.326772 |
| 3 1 | 1 2 | 32 | | -0.416899 |
| 3 1 | 1 3 | 63 | | -0.332427 |
| 3 1 | 2 3 | 64 | | 0.614123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.193888
Printed all double excitations greater than 0.049067
*******************************************************************************
--------------------------
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.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1122915653 3.0556089281
2 0.3679402973 10.0121647963
3 0.3954756331 10.7614393993
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.366128872325035
@@ 3 2 -124.110480140362426
@@ 3 3 -124.082944804521162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5826 %
Double Excitation Contribution (+/-): 0.1002 % / 0.3172 %
||T1||/||T2|| : 15.4467
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 | | 0.903682 |
| 3 1 | 2 3 | 64 | | 0.396652 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.013309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.012921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 0.7544 % / 1.8385 %
||T1||/||T2|| : 6.1291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.871094 |
| 3 1 | 2 2 | 33 | | -0.320811 |
| 3 1 | 2 3 | 64 | | -0.202719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042520 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.034694 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.042353 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4561 %
Double Excitation Contribution (+/-): 0.7384 % / 1.8054 %
||T1||/||T2|| : 6.1895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.543740 |
| 1 3 | 2 1 | 111 | | 0.697532 |
| 1 3 | 3 1 | 112 | | 0.336589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.032246 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.035885 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.040634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031899
*******************************************************************************
--------------------------
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. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857962160 7.7769106395
2 0.2871971391 7.8150316968
3 0.5135270983 13.9737831744
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.192624221664005
@@ 4 2 -124.191223298542539
@@ 4 3 -123.964893339357417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1677 %
Double Excitation Contribution : 9.8323 %
||T1||/||T2|| : 3.0283
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 | | 0.633548 |
| 2 3 | 2 1 | 81 | | 0.210370 |
| 3 2 | 1 1 | 49 | | 0.633548 |
| 3 2 | 2 1 | 50 | | 0.210370 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.092722 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085526 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.085526 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.092722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.189913
Printed all double excitations greater than 0.062713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7915 %
Double Excitation Contribution : 9.2085 %
||T1||/||T2|| : 3.1400
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 | | -0.635955 |
| 2 3 | 2 1 | 81 | | -0.209761 |
| 3 2 | 1 1 | 49 | | 0.635955 |
| 3 2 | 2 1 | 50 | | 0.209761 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.082320 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.082320 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.082320 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.082320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.190569
Printed all double excitations greater than 0.060691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4255 %
Double Excitation Contribution : 9.5745 %
||T1||/||T2|| : 3.0732
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 | | 0.216073 |
| 2 3 | 2 1 | 81 | | -0.627737 |
| 3 2 | 1 1 | 49 | | 0.216073 |
| 3 2 | 2 1 | 50 | | -0.627737 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.089172 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.080203 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.080203 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.089172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.190185
Printed all double excitations greater than 0.061885
*******************************************************************************
--------------------------
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. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2820862479 7.6759572709
2 0.2868290258 7.8050148239
3 0.5142545026 13.9935768510
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.196334189809292
@@ 4 2 -124.191591411857857
@@ 4 3 -123.964165935103821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8011 %
Double Excitation Contribution (+/-): 0.9485 % / 2.2503 %
||T1||/||T2|| : 5.5010
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 | | 0.655836 |
| 2 3 | 2 1 | 81 | | 0.214714 |
| 3 2 | 1 1 | 49 | | 0.655836 |
| 3 2 | 2 1 | 50 | | 0.214714 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040318 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036587 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.036587 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5563 %
Double Excitation Contribution (+/-): 0.9760 % / 2.4677 %
||T1||/||T2|| : 5.2952
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 | | -0.656147 |
| 2 3 | 2 1 | 81 | | -0.215248 |
| 3 2 | 1 1 | 49 | | 0.656147 |
| 3 2 | 2 1 | 50 | | 0.215248 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046171 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.038705 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038705 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.046171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2882 %
Double Excitation Contribution (+/-): 1.2208 % / 2.4911 %
||T1||/||T2|| : 5.0932
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 | | 0.217610 |
| 2 3 | 2 1 | 81 | | -0.650673 |
| 3 2 | 1 1 | 49 | | 0.217610 |
| 3 2 | 2 1 | 50 | | -0.650673 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.046081 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.041436 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.041436 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.046081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038532
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 : -124.4784204376689445
Iter. 1: Coupled cluster CCSD energy : -124.4637843205988048
Iter. 2: Coupled cluster CCSD energy : -124.4727009488730261
Iter. 3: Coupled cluster CCSD energy : -124.4781888627380226
Iter. 4: Coupled cluster CCSD energy : -124.4774689633302529
Iter. 5: Coupled cluster CCSD energy : -124.4775600205511807
Iter. 6: Coupled cluster CCSD energy : -124.4774830799309910
Iter. 7: Coupled cluster CCSD energy : -124.4774571019344336
Iter. 8: Coupled cluster CCSD energy : -124.4774524952155019
Iter. 9: Coupled cluster CCSD energy : -124.4774534310967056
Iter. 10: Coupled cluster CCSD energy : -124.4774519915374640
Iter. 11: Coupled cluster CCSD energy : -124.4774520654874976
Iter. 12: Coupled cluster CCSD energy : -124.4774519642822384
Iter. 13: Coupled cluster CCSD energy : -124.4774519776357806
Iter. 14: Coupled cluster CCSD energy : -124.4774519304499449
Iter. 15: Coupled cluster CCSD energy : -124.4774519240933017
CCSD energy converged to within 0.10D-07 is -124.477451924093
Final 2-norm of the CC vector function: 1.61321515D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.4784204377
Total CCSD energy: -124.4774519241
+--------------------------------------------+
! 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 0.3107238036 8.4552248022
2 0.3294415449 8.9645604542
3 0.3674458874 9.9987112196
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166728120521356
@@ 1 2 -124.148010379148502
@@ 1 3 -124.110006036648201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3712 %
Double Excitation Contribution : 8.6288 %
||T1||/||T2|| : 3.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.637181 |
| 2 2 | 2 1 | 167 | | -0.206784 |
| 3 3 | 1 1 | 197 | | 0.637181 |
| 3 3 | 2 1 | 198 | | 0.206784 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.058922 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.058922 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.060960 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.060960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.191177
Printed all double excitations greater than 0.058750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3801 %
Double Excitation Contribution : 6.6199 %
||T1||/||T2|| : 3.7558
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 | | 0.226164 |
| 1 1 | 2 3 | 112 | | 0.528476 |
| 1 1 | 3 3 | 113 | | 0.265725 |
| 2 2 | 1 1 | 166 | | 0.479295 |
| 3 3 | 1 1 | 197 | | 0.479295 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.063318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.193267
Printed all double excitations greater than 0.051458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0895 %
Double Excitation Contribution : 9.9105 %
||T1||/||T2|| : 3.0150
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 | | -0.240372 |
| 1 1 | 2 3 | 112 | | 0.691848 |
| 2 2 | 1 1 | 166 | | -0.376981 |
| 3 3 | 1 1 | 197 | | -0.376981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068164 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.080808 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.106023 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.080808 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.106023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.189831
Printed all double excitations greater than 0.062962
--------------------------
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 0.2840837498 7.7303120632
2 0.2959065740 8.0520274758
3 0.3060145102 8.3270784108
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.193368174307764
@@ 1 2 -124.181545350078167
@@ 1 3 -124.171437413897294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0070 %
Double Excitation Contribution (+/-): 0.1927 % / 0.8003 %
||T1||/||T2|| : 9.9852
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 | | 0.434755 |
| 1 1 | 2 3 | 112 | | 0.680448 |
| 1 1 | 3 3 | 113 | | 0.551479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.004203 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.008518 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005388 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.004248 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008218 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004145 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (-) 6959 | -0.004010 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.007439 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007270 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.007689 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.008871 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.010021 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.012775 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.005201 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005426 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.004460 |
| 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.004396 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006123 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.004276 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008677 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (+) 6613 | 0.004117 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.004162 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.004390 |
| 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | 0.004033 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004311 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004379 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (-) 6963 | 0.004094 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.018022 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.009081 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006265 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.009901 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005427 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.016719 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007114 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008980 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010469 |
| 1 1 1 1 | 9 2 3 3 | 119 112 | (-) 7133 | 0.004481 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007999 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.004013 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.008788 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009158 |
| 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | 0.004098 |
| 1 1 1 1 | 13 8 3 3 | 123 118 | (-) 7621 | 0.004374 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.005490 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.006795 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.008304 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.012307 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005100 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.004395 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005765 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004752 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.006026 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010484 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.004950 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.005166 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.004431 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.004397 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.007193 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.007267 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.004247 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.006141 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005493 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004673 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.005485 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.004491 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004571 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.005490 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.006795 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.008304 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.012307 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005100 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.004395 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005765 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004752 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.006026 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010484 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.004950 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.005166 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.004431 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.004397 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.007193 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.007267 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.004247 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.006141 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005493 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004673 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.005485 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.004491 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004571 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.011332 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005412 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008660 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005708 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007743 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004010 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.005727 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | 0.004256 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.004178 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.004627 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013523 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007077 |
| 2 2 1 1 | 8 1 3 3 | 70 63 | (-) 28356 | -0.004223 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007232 |
| 2 2 1 1 | 6 2 3 3 | 68 64 | (-) 28220 | 0.004126 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.006118 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.008055 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.005663 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.004406 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.004013 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.011332 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005412 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008660 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005708 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007743 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004010 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.005727 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | 0.004256 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.004178 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.004627 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013523 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007077 |
| 3 3 1 1 | 8 1 3 3 | 70 63 | (-) 41886 | -0.004223 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007232 |
| 3 3 1 1 | 6 2 3 3 | 68 64 | (-) 41750 | 0.004126 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.006118 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.008055 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.005663 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.004406 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.004013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.003986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5877 %
Double Excitation Contribution (+/-): 0.9768 % / 1.4355 %
||T1||/||T2|| : 6.3604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.653738 |
| 2 2 | 2 1 | 167 | | 0.210183 |
| 3 3 | 1 1 | 197 | | 0.653739 |
| 3 3 | 2 1 | 198 | | 0.210183 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.032607 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.032607 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4589 %
Double Excitation Contribution (+/-): 0.7159 % / 1.8253 %
||T1||/||T2|| : 6.1929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.657038 |
| 2 2 | 2 1 | 167 | | -0.210990 |
| 3 3 | 1 1 | 197 | | 0.657038 |
| 3 3 | 2 1 | 198 | | 0.210990 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.032158 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.032158 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.045867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031882
*******************************************************************************
--------------------------
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 0.2186332964 5.9493146291
2 0.4142282413 11.2717238242
3 0.4186864147 11.3930368940
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.258818627706660
@@ 2 2 -124.063223682810460
@@ 2 3 -124.058765509389971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0531 %
Double Excitation Contribution : 5.9469 %
||T1||/||T2|| : 3.9769
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 | | 0.901225 |
| 2 1 | 2 3 | 64 | | 0.288962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055850 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.088201 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052329 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.057881 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193962
Printed all double excitations greater than 0.048773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4650 %
Double Excitation Contribution : 10.5350 %
||T1||/||T2|| : 2.9141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.306578 |
| 1 2 | 2 1 | 95 | | 0.433409 |
| 1 2 | 3 1 | 96 | | 0.235672 |
| 2 1 | 1 2 | 32 | | -0.630652 |
| 2 1 | 2 2 | 33 | | -0.211507 |
| 2 1 | 2 3 | 64 | | 0.242173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109354 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100615 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.098821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.189172
Printed all double excitations greater than 0.064915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1475 %
Double Excitation Contribution : 7.8525 %
||T1||/||T2|| : 3.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.329389 |
| 1 2 | 2 1 | 95 | | -0.464710 |
| 1 2 | 3 1 | 96 | | -0.251545 |
| 2 1 | 1 3 | 63 | | -0.260889 |
| 2 1 | 2 3 | 64 | | 0.651665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096949 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.089394 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057599 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.057371 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.063575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191987
Printed all double excitations greater than 0.056045
*******************************************************************************
--------------------------
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 0.1197532602 3.2586519746
2 0.3781343303 10.2895585439
3 0.4044884577 11.0066908299
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.357698663861200
@@ 2 2 -124.099317593823613
@@ 2 3 -124.072963466430949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4190 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4957 %
||T1||/||T2|| : 13.0808
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 | | 0.902740 |
| 2 1 | 2 3 | 64 | | 0.396088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020128 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3375 %
Double Excitation Contribution (+/-): 0.5202 % / 2.1422 %
||T1||/||T2|| : 6.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.858666 |
| 2 1 | 2 2 | 33 | | -0.323152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.033813 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.049975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7816 %
Double Excitation Contribution (+/-): 0.3969 % / 1.8215 %
||T1||/||T2|| : 6.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.468797 |
| 1 2 | 2 1 | 95 | | 0.693297 |
| 1 2 | 3 1 | 96 | | 0.404508 |
| 1 2 | 5 1 | 98 | | 0.209609 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.033492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029789
*******************************************************************************
--------------------------
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 0.2186332964 5.9493146291
2 0.4142282413 11.2717238242
3 0.4186864147 11.3930368940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.258818627706688
@@ 3 2 -124.063223682810474
@@ 3 3 -124.058765509389957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0531 %
Double Excitation Contribution : 5.9469 %
||T1||/||T2|| : 3.9769
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 | | 0.901225 |
| 3 1 | 2 3 | 64 | | 0.288962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055850 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.088201 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052329 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.057881 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193962
Printed all double excitations greater than 0.048773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4650 %
Double Excitation Contribution : 10.5350 %
||T1||/||T2|| : 2.9141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.306578 |
| 1 3 | 2 1 | 111 | | 0.433409 |
| 1 3 | 3 1 | 112 | | 0.235672 |
| 3 1 | 1 2 | 32 | | -0.630652 |
| 3 1 | 2 2 | 33 | | -0.211507 |
| 3 1 | 2 3 | 64 | | 0.242173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109354 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100615 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.189172
Printed all double excitations greater than 0.064915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1475 %
Double Excitation Contribution : 7.8525 %
||T1||/||T2|| : 3.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.329389 |
| 1 3 | 2 1 | 111 | | -0.464710 |
| 1 3 | 3 1 | 112 | | -0.251545 |
| 3 1 | 1 3 | 63 | | -0.260889 |
| 3 1 | 2 3 | 64 | | 0.651665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096949 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.089394 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057599 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.057371 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.063575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191987
Printed all double excitations greater than 0.056045
*******************************************************************************
--------------------------
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 0.1197532602 3.2586519746
2 0.3781343303 10.2895585439
3 0.4044884577 11.0066908299
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.357698663861228
@@ 3 2 -124.099317593823628
@@ 3 3 -124.072963466430934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4190 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4957 %
||T1||/||T2|| : 13.0808
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 | | 0.902740 |
| 3 1 | 2 3 | 64 | | 0.396088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020128 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3375 %
Double Excitation Contribution (+/-): 0.5202 % / 2.1422 %
||T1||/||T2|| : 6.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.858666 |
| 3 1 | 2 2 | 33 | | -0.323152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.033813 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.049975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7816 %
Double Excitation Contribution (+/-): 0.3969 % / 1.8215 %
||T1||/||T2|| : 6.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.468797 |
| 1 3 | 2 1 | 111 | | 0.693297 |
| 1 3 | 3 1 | 112 | | 0.404508 |
| 1 3 | 5 1 | 114 | | 0.209609 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.033492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029789
*******************************************************************************
--------------------------
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 0.3107248216 8.4552525053
2 0.3141181858 8.5475906421
3 0.4142999934 11.2736762979
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.166727102449968
@@ 4 2 -124.163333738259198
@@ 4 3 -124.063151930717780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0662 %
Double Excitation Contribution : 9.9338 %
||T1||/||T2|| : 3.0111
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 | | 0.632609 |
| 2 3 | 2 1 | 81 | | 0.205319 |
| 3 2 | 1 1 | 49 | | 0.632609 |
| 3 2 | 2 1 | 50 | | 0.205319 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.121061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.189806
Printed all double excitations greater than 0.063036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7238 %
Double Excitation Contribution : 7.2762 %
||T1||/||T2|| : 3.5698
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 | | -0.642584 |
| 2 3 | 2 1 | 81 | | -0.207029 |
| 3 2 | 1 1 | 49 | | 0.642584 |
| 3 2 | 2 1 | 50 | | 0.207029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.059524 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.059524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192586
Printed all double excitations greater than 0.053949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6050 %
Double Excitation Contribution : 84.3950 %
||T1||/||T2|| : 0.4300
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 | | 0.108140 |
| 3 2 | 1 1 | 49 | | 0.108140 |
| 4 1 | 1 3 | 33 | | -0.342137 |
| 4 1 | 2 3 | 34 | | 0.103528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.766757 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.312319 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.312319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.079006
Printed all double excitations greater than 0.183733
*******************************************************************************
--------------------------
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 0.3060142085 8.3270702024
2 0.3099058271 8.4329665299
3 0.3996079602 10.8738857381
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.171437715547881
@@ 4 2 -124.167546097000070
@@ 4 3 -124.077843963904428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4589 %
Double Excitation Contribution (+/-): 0.7158 % / 1.8253 %
||T1||/||T2|| : 6.1929
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 | | 0.657043 |
| 2 3 | 2 1 | 81 | | 0.210977 |
| 3 2 | 1 1 | 49 | | 0.657043 |
| 3 2 | 2 1 | 50 | | 0.210977 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.032158 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.032158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4581 %
Double Excitation Contribution (+/-): 0.7401 % / 2.8018 %
||T1||/||T2|| : 5.2185
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 | | -0.655252 |
| 2 3 | 2 1 | 81 | | -0.211207 |
| 3 2 | 1 1 | 49 | | 0.655252 |
| 3 2 | 2 1 | 50 | | 0.211207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.071732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4664 %
Double Excitation Contribution (+/-): 2.3253 % / 84.2084 %
||T1||/||T2|| : 0.3945
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 | | -0.246645 |
| 3 2 | 1 1 | 49 | | 0.246645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.756664 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.324919 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.324919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.073393
Printed all double excitations greater than 0.186047
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 : -124.4774519240933017
Iter. 1: Coupled cluster CC3 energy : -124.4945063511511876
Iter. 2: Coupled cluster CC3 energy : -124.4935833363335433
Iter. 3: Coupled cluster CC3 energy : -124.4944553925670760
Iter. 4: Coupled cluster CC3 energy : -124.4948824609736135
Iter. 5: Coupled cluster CC3 energy : -124.4948505122015661
Iter. 6: Coupled cluster CC3 energy : -124.4948224305310731
Iter. 7: Coupled cluster CC3 energy : -124.4948309481084294
Iter. 8: Coupled cluster CC3 energy : -124.4948293203206902
Iter. 9: Coupled cluster CC3 energy : -124.4948291897776471
Iter. 10: Coupled cluster CC3 energy : -124.4948292834260002
Iter. 11: Coupled cluster CC3 energy : -124.4948292571120874
Iter. 12: Coupled cluster CC3 energy : -124.4948292453908891
Iter. 13: Coupled cluster CC3 energy : -124.4948292398889151
CC3 energy converged to within 0.10D-07 is -124.494829239889
Final 2-norm of the CC vector function: 1.48892119D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.4774519241
Total CC3 energy: -124.4948292399
+--------------------------------------------+
! 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= 0.367446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2945503605 8.0151230276
2 0.3081174505 8.3843023272
3 0.3561427438 9.6911370347
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.200278879431437
@@ 1 2 -124.186711789394337
@@ 1 3 -124.138686496103773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2924 %
Double Excitation Contribution : 14.7076 %
||T1||/||T2|| : 2.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.611821 |
| 2 2 | 2 1 | 167 | | -0.211563 |
| 3 3 | 1 1 | 197 | | 0.611821 |
| 3 3 | 2 1 | 198 | | 0.211563 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.083771 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.083771 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.098815 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.098815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.184708
Printed all double excitations greater than 0.076701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7779 %
Double Excitation Contribution : 14.2221 %
||T1||/||T2|| : 2.4559
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 | | 0.254409 |
| 1 1 | 2 3 | 112 | | 0.391707 |
| 1 1 | 3 3 | 113 | | 0.231697 |
| 2 2 | 1 1 | 166 | | 0.498559 |
| 3 3 | 1 1 | 197 | | 0.498559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086451 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.154493 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.086451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8988
Printed all single excitations greater than 0.185233
Printed all double excitations greater than 0.075424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7495 %
Double Excitation Contribution : 13.2505 %
||T1||/||T2|| : 2.5587
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 | | 0.816905 |
| 2 2 | 1 1 | 166 | | -0.229699 |
| 3 3 | 1 1 | 197 | | -0.229699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.087120 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.075708 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.103311 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.121354 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.103311 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.121354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.186279
Printed all double excitations greater than 0.072803
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= 0.356143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294671 8.018407
2 0.308325 8.389962
3 0.356219 9.693218
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.138610033913409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3425 %
Double Excitation Contribution : 14.6575 %
||T1||/||T2|| : 2.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.612016 |
| 2 2 | 2 1 | 167 | | -0.211584 |
| 3 3 | 1 1 | 197 | | 0.612016 |
| 3 3 | 2 1 | 198 | | 0.211584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.083609 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.083609 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.098451 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.098451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.184762
Printed all double excitations greater than 0.076570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8624 %
Double Excitation Contribution : 14.1376 %
||T1||/||T2|| : 2.4644
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 | | 0.254206 |
| 1 1 | 2 3 | 112 | | 0.392414 |
| 1 1 | 3 3 | 113 | | 0.231836 |
| 2 2 | 1 1 | 166 | | 0.498752 |
| 3 3 | 1 1 | 197 | | 0.498752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086042 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.153547 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.086042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8990
Printed all single excitations greater than 0.185324
Printed all double excitations greater than 0.075200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7664 %
Double Excitation Contribution : 13.2336 %
||T1||/||T2|| : 2.5606
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 | | 0.816317 |
| 2 2 | 1 1 | 166 | | -0.230742 |
| 3 3 | 1 1 | 197 | | -0.230742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.087007 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.075484 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.103245 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.121310 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.103245 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.121310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.186297
Printed all double excitations greater than 0.072756
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= 0.308325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295182 8.032311
2 0.309154 8.412505
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= 0.309154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295171 8.032023
2 0.309141 8.412149
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.185688443461558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5542 %
Double Excitation Contribution : 14.4458 %
||T1||/||T2|| : 2.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.612883 |
| 2 2 | 2 1 | 167 | | -0.211531 |
| 3 3 | 1 1 | 197 | | 0.612883 |
| 3 3 | 2 1 | 198 | | 0.211531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.082926 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.082926 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.097054 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.097054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.184991
Printed all double excitations greater than 0.076015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1960 %
Double Excitation Contribution : 13.8040 %
||T1||/||T2|| : 2.4989
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 | | 0.253168 |
| 1 1 | 2 3 | 112 | | 0.395135 |
| 1 1 | 3 3 | 113 | | 0.232390 |
| 2 2 | 1 1 | 166 | | 0.499590 |
| 3 3 | 1 1 | 197 | | 0.499590 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.084429 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.149880 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.084429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9001
Printed all single excitations greater than 0.185684
Printed all double excitations greater than 0.074307
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295317 8.035998
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295317 8.035987
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.199512134940107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6172 %
Double Excitation Contribution : 14.3828 %
||T1||/||T2|| : 2.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.613137 |
| 2 2 | 2 1 | 167 | | -0.211534 |
| 3 3 | 1 1 | 197 | | 0.613137 |
| 3 3 | 2 1 | 198 | | 0.211534 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.082735 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.082735 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.096647 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.096647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.185059
Printed all double excitations greater than 0.075849
--------------------------
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= 0.306015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2788253930 7.5872248959
2 0.2853462686 7.7646669467
3 0.2930832492 7.9752009007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.216003846907867
@@ 1 2 -124.209482971329308
@@ 1 3 -124.201745990645762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5598 %
Double Excitation Contribution (+/-): 0.3234 % / 1.1168 %
||T1||/||T2|| : 8.2726
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 | | 0.437796 |
| 1 1 | 2 3 | 112 | | 0.683751 |
| 1 1 | 3 3 | 113 | | 0.539531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009768 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005748 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005043 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008785 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004972 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008826 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007782 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008016 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010497 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011252 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013790 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006157 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005649 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007079 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005709 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009545 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004982 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019492 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010099 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006402 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010419 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017910 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007277 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009323 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011108 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008138 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009711 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009473 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008291 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009818 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011707 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017988 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007638 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005105 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006865 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004995 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007366 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014826 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005518 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005763 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008734 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006738 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006222 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006203 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012386 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011392 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007197 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009471 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004954 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009998 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004997 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007862 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005766 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005032 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004904 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008291 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009818 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011707 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017988 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007638 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005105 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006865 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004995 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007366 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014826 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005518 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005763 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008734 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006738 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006222 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006203 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012386 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011392 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007197 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009471 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004954 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009998 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004997 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007862 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005766 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005032 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004904 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007665 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016870 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007660 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009340 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005846 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010473 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005000 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006092 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005313 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005086 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014183 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007164 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007437 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005023 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010146 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013060 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008664 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006835 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005430 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016870 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007660 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009340 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005846 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010473 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005000 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006092 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005313 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005086 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014183 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007164 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007437 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005023 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010146 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013060 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008664 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006835 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.004800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2242 %
Double Excitation Contribution (+/-): 2.3091 % / 2.4668 %
||T1||/||T2|| : 4.4653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.642138 |
| 2 2 | 2 1 | 167 | | 0.217845 |
| 3 3 | 1 1 | 197 | | 0.642138 |
| 3 3 | 2 1 | 198 | | 0.217845 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.045172 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045172 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.080505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9419 %
Double Excitation Contribution (+/-): 1.3915 % / 3.6666 %
||T1||/||T2|| : 4.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.645157 |
| 2 2 | 2 1 | 167 | | -0.219499 |
| 3 3 | 1 1 | 197 | | 0.645157 |
| 3 3 | 2 1 | 198 | | 0.219499 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.045257 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045257 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.089323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044980
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= 0.293083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278886 7.588862
2 0.285417 7.766597
3 0.293175 7.977710
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.201653795746424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5618 %
Double Excitation Contribution (+/-): 0.3226 % / 1.1156 %
||T1||/||T2|| : 8.2783
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 | | 0.437812 |
| 1 1 | 2 3 | 112 | | 0.683756 |
| 1 1 | 3 3 | 113 | | 0.539556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009758 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005745 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005039 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008781 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004968 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008818 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007778 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008017 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010491 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011242 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013785 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006152 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005647 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007076 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005708 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009544 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004979 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019486 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010095 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006401 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010418 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017908 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007276 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009322 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011107 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008138 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009709 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009472 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008272 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009799 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011686 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017949 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007625 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005100 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006857 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004992 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007362 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014797 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005506 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005758 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008721 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006741 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006212 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006202 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012369 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011394 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007188 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009464 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004949 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009980 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004996 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007853 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005767 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005027 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004903 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008272 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009799 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011686 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017949 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007625 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005100 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006857 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004992 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007362 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014797 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005506 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005758 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008721 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006741 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006212 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006202 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012369 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011394 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007188 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009464 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004949 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009980 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004996 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007853 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005767 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005027 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004903 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007608 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016856 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007656 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009339 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005847 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010468 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005000 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006091 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005309 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005085 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014181 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007163 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007436 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005023 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010137 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013054 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008661 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006833 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005429 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016856 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007656 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009339 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005847 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010468 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005000 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006091 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005309 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005085 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014181 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007163 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007436 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005023 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010137 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013054 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008661 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006833 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.004797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2464 %
Double Excitation Contribution (+/-): 2.2942 % / 2.4594 %
||T1||/||T2|| : 4.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.642243 |
| 2 2 | 2 1 | 167 | | 0.217862 |
| 3 3 | 1 1 | 197 | | 0.642243 |
| 3 3 | 2 1 | 198 | | 0.217862 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.045087 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045087 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.080045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9655 %
Double Excitation Contribution (+/-): 1.3854 % / 3.6491 %
||T1||/||T2|| : 4.3432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.645255 |
| 2 2 | 2 1 | 167 | | -0.219480 |
| 3 3 | 1 1 | 197 | | 0.645255 |
| 3 3 | 2 1 | 198 | | 0.219480 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.045158 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045158 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.088870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044875
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= 0.285417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278930 7.590076
2 0.285468 7.767968
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.209361673502798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5644 %
Double Excitation Contribution (+/-): 0.3219 % / 1.1137 %
||T1||/||T2|| : 8.2860
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 | | 0.437791 |
| 1 1 | 2 3 | 112 | | 0.683727 |
| 1 1 | 3 3 | 113 | | 0.539604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009754 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005745 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005036 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008779 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004965 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008812 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007778 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008014 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010482 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011233 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013781 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006147 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005646 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007068 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005702 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009542 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004976 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019479 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010088 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006401 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010415 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017904 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007275 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009320 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011104 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008137 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009706 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009471 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008252 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009774 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011655 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017911 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007609 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005095 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006852 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004993 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007344 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014778 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005500 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005755 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008706 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006718 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006201 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006184 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012349 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011366 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007173 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009443 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004940 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009972 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004996 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007847 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005761 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005023 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004902 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008252 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009774 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011655 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017911 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007609 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005095 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006852 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004993 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007344 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014778 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005500 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005755 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008706 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006718 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006201 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006184 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012349 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011366 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007173 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009443 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004940 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009972 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004996 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007847 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005761 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005023 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004902 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007592 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016828 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007647 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009337 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005847 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010455 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004996 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006091 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005304 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005084 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014177 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007162 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007435 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005019 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010115 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013026 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008645 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006821 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005423 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016828 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007647 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009337 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005847 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010455 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004996 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006091 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005304 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005084 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014177 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007162 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007435 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005019 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010115 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013026 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008645 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006821 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.004793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2605 %
Double Excitation Contribution (+/-): 2.2850 % / 2.4544 %
||T1||/||T2|| : 4.4832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.642309 |
| 2 2 | 2 1 | 167 | | 0.217841 |
| 3 3 | 1 1 | 197 | | 0.642309 |
| 3 3 | 2 1 | 198 | | 0.217841 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.045031 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045031 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.079770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043541
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278949 7.590582
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.215880470707887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5644 %
Double Excitation Contribution (+/-): 0.3219 % / 1.1137 %
||T1||/||T2|| : 8.2860
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 | | 0.437791 |
| 1 1 | 2 3 | 112 | | 0.683727 |
| 1 1 | 3 3 | 113 | | 0.539604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009754 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005745 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005036 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008779 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004965 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008812 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007778 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008014 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010482 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011233 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013781 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006147 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005646 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007068 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005702 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009542 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004976 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019479 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010088 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006401 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010415 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017904 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007275 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009320 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011104 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008137 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009706 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009471 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008252 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009774 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011655 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017911 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007609 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005095 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006852 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004993 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007344 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014778 |
| 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005500 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005755 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008706 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006718 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006201 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006184 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012349 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011366 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007173 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009443 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004940 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009972 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004996 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007847 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005761 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005023 |
| 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004902 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008252 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009774 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011655 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017911 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007609 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005095 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006852 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004993 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007344 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014778 |
| 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005500 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005755 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008706 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006718 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006201 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006184 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012349 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011366 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007173 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009443 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004940 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009972 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004996 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007847 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005761 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005023 |
| 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004902 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007592 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016828 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007647 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009337 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005847 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010455 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004996 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006091 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005304 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005084 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014177 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007162 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007435 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005019 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010115 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013026 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008645 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006821 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005423 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016828 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007647 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009337 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005847 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010455 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004996 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006091 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005304 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005084 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014177 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007162 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007435 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005019 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010115 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013026 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008645 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006821 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.004793
*******************************************************************************
--------------------------
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= 0.418686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2161684678 5.8822432315
2 0.3937601882 10.7147597674
3 0.4117402424 11.2040219299
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.278660772083626
@@ 2 2 -124.101069051700193
@@ 2 3 -124.083088997515759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5978 %
Double Excitation Contribution : 7.4022 %
||T1||/||T2|| : 3.5369
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 | | 0.896603 |
| 2 1 | 2 3 | 64 | | 0.279111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060173 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092271 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055360 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066507 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059917 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192455
Printed all double excitations greater than 0.054414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7023 %
Double Excitation Contribution : 25.2977 %
||T1||/||T2|| : 1.7184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.206704 |
| 2 1 | 1 2 | 32 | | -0.690311 |
| 2 1 | 2 2 | 33 | | -0.232364 |
| 2 1 | 1 3 | 63 | | -0.206096 |
| 2 1 | 2 3 | 64 | | 0.290725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142019 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129969 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.150485 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.252864 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.110208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172861
Printed all double excitations greater than 0.100594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0558 %
Double Excitation Contribution : 12.9442 %
||T1||/||T2|| : 2.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.325244 |
| 1 2 | 2 1 | 95 | | -0.501372 |
| 1 2 | 3 1 | 96 | | -0.292598 |
| 2 1 | 1 3 | 63 | | -0.225550 |
| 2 1 | 2 3 | 64 | | 0.581985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094514 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105943 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.072934 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.081165 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.075712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.186607
Printed all double excitations greater than 0.071956
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= 0.411740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216192 5.882884
2 0.393883 10.718107
3 0.411775 11.204973
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.083054040534222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6035 %
Double Excitation Contribution : 7.3965 %
||T1||/||T2|| : 3.5383
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 | | 0.896623 |
| 2 1 | 2 3 | 64 | | 0.279119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060172 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092274 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055350 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066473 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059825 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192461
Printed all double excitations greater than 0.054393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7917 %
Double Excitation Contribution : 25.2083 %
||T1||/||T2|| : 1.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.207215 |
| 2 1 | 1 2 | 32 | | -0.690669 |
| 2 1 | 2 2 | 33 | | -0.232468 |
| 2 1 | 1 3 | 63 | | -0.206274 |
| 2 1 | 2 3 | 64 | | 0.290527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141988 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130041 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.149836 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.252067 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.109883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172964
Printed all double excitations greater than 0.100416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0772 %
Double Excitation Contribution : 12.9228 %
||T1||/||T2|| : 2.5958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.325307 |
| 1 2 | 2 1 | 95 | | -0.501420 |
| 1 2 | 3 1 | 96 | | -0.292576 |
| 2 1 | 1 3 | 63 | | -0.225638 |
| 2 1 | 2 3 | 64 | | 0.582069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094523 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105906 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.072759 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.081088 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.075590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.186630
Printed all double excitations greater than 0.071897
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= 0.393883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216250 5.884448
2 0.394185 10.726317
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= 0.394185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216249 5.884425
2 0.394180 10.726187
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.100649111416104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6205 %
Double Excitation Contribution : 7.3795 %
||T1||/||T2|| : 3.5427
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 | | 0.896685 |
| 2 1 | 2 3 | 64 | | 0.279217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060135 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092256 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055326 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066389 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059549 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0310 %
Double Excitation Contribution : 24.9690 %
||T1||/||T2|| : 1.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.209066 |
| 2 1 | 1 2 | 32 | | -0.690667 |
| 2 1 | 2 2 | 33 | | -0.232544 |
| 2 1 | 1 3 | 63 | | -0.207007 |
| 2 1 | 2 3 | 64 | | 0.291596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142267 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130204 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.148154 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.249878 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.108737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.173241
Printed all double excitations greater than 0.099938
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216782 5.898929
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216780 5.898895
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.278048822655478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7649 %
Double Excitation Contribution : 7.2351 %
||T1||/||T2|| : 3.5807
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 | | 0.897112 |
| 2 1 | 2 3 | 64 | | 0.280233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059892 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092110 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055075 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.065642 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.057250 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053796
*******************************************************************************
--------------------------
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= 0.404488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210422667 3.2937276247
2 0.3638731206 9.9014912883
3 0.3992271594 10.8635236220
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.373786973192622
@@ 2 2 -124.130956119288300
@@ 2 3 -124.095602080470869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1961 %
Double Excitation Contribution (+/-): 0.1304 % / 0.6735 %
||T1||/||T2|| : 11.1079
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 | | 0.904846 |
| 2 1 | 2 3 | 64 | | 0.389663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022487 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0333 %
Double Excitation Contribution (+/-): 1.8327 % / 6.1339 %
||T1||/||T2|| : 3.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.863868 |
| 2 1 | 2 2 | 33 | | -0.332467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.086160 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.105460 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067933 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.191868
Printed all double excitations greater than 0.056451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4855 %
Double Excitation Contribution (+/-): 1.3379 % / 5.1766 %
||T1||/||T2|| : 3.7882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.424891 |
| 1 2 | 2 1 | 95 | | 0.703385 |
| 1 2 | 3 1 | 96 | | 0.442140 |
| 1 2 | 5 1 | 98 | | 0.204926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.065220 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058079 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.057153 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.077079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051047
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= 0.399227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121047 3.293845
2 0.363952 9.903645
3 0.399269 10.864649
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.095560719693324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1964 %
Double Excitation Contribution (+/-): 0.1303 % / 0.6733 %
||T1||/||T2|| : 11.1104
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 | | 0.904842 |
| 2 1 | 2 3 | 64 | | 0.389676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022490 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0849 %
Double Excitation Contribution (+/-): 1.8167 % / 6.0984 %
||T1||/||T2|| : 3.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.864017 |
| 2 1 | 2 2 | 33 | | -0.332520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.085496 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.104808 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067883 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5917 %
Double Excitation Contribution (+/-): 1.3079 % / 5.1005 %
||T1||/||T2|| : 3.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.425394 |
| 1 2 | 2 1 | 95 | | 0.703570 |
| 1 2 | 3 1 | 96 | | 0.442060 |
| 1 2 | 5 1 | 98 | | 0.204998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.063617 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.056644 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.056754 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.075180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050629
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= 0.363952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121096 3.295179
2 0.364450 9.917198
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= 0.364450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121096 3.295177
2 0.364452 9.917247
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.130377106577910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2011 %
Double Excitation Contribution (+/-): 0.1293 % / 0.6696 %
||T1||/||T2|| : 11.1430
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 | | 0.904799 |
| 2 1 | 2 3 | 64 | | 0.389816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022454 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4084 %
Double Excitation Contribution (+/-): 1.7180 % / 5.8737 %
||T1||/||T2|| : 3.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.864893 |
| 2 1 | 2 2 | 33 | | -0.332859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.081341 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.100562 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067577 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.082293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055106
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121377 3.302849
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121377 3.302848
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 -124.373451820907107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2274 %
Double Excitation Contribution (+/-): 0.1237 % / 0.6489 %
||T1||/||T2|| : 11.3326
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 | | 0.904546 |
| 2 1 | 2 3 | 64 | | 0.390627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022266 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017580
*******************************************************************************
--------------------------
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= 0.418686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2161684678 5.8822432315
2 0.3937601882 10.7147597674
3 0.4117402424 11.2040219299
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.278660772083654
@@ 3 2 -124.101069051700208
@@ 3 3 -124.083088997515759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5978 %
Double Excitation Contribution : 7.4022 %
||T1||/||T2|| : 3.5369
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 | | 0.896603 |
| 3 1 | 2 3 | 64 | | 0.279111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059917 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060173 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092271 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055360 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066507 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192455
Printed all double excitations greater than 0.054414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7023 %
Double Excitation Contribution : 25.2977 %
||T1||/||T2|| : 1.7184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.206704 |
| 3 1 | 1 2 | 32 | | -0.690311 |
| 3 1 | 2 2 | 33 | | -0.232364 |
| 3 1 | 1 3 | 63 | | -0.206096 |
| 3 1 | 2 3 | 64 | | 0.290725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142019 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129969 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.252864 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.150485 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.110208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172861
Printed all double excitations greater than 0.100594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0558 %
Double Excitation Contribution : 12.9442 %
||T1||/||T2|| : 2.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.325244 |
| 1 3 | 2 1 | 111 | | -0.501372 |
| 1 3 | 3 1 | 112 | | -0.292598 |
| 3 1 | 1 3 | 63 | | -0.225550 |
| 3 1 | 2 3 | 64 | | 0.581985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094514 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105943 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.072934 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.081165 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.075712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.186607
Printed all double excitations greater than 0.071956
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= 0.411740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216192 5.882884
2 0.393883 10.718107
3 0.411775 11.204973
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.083054040534236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6035 %
Double Excitation Contribution : 7.3965 %
||T1||/||T2|| : 3.5383
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 | | 0.896623 |
| 3 1 | 2 3 | 64 | | 0.279119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059825 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060172 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092274 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055350 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066473 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192461
Printed all double excitations greater than 0.054393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7917 %
Double Excitation Contribution : 25.2083 %
||T1||/||T2|| : 1.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.207215 |
| 3 1 | 1 2 | 32 | | -0.690669 |
| 3 1 | 2 2 | 33 | | -0.232468 |
| 3 1 | 1 3 | 63 | | -0.206274 |
| 3 1 | 2 3 | 64 | | 0.290527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141988 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130041 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.252067 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.149836 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.109883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172964
Printed all double excitations greater than 0.100416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0772 %
Double Excitation Contribution : 12.9228 %
||T1||/||T2|| : 2.5958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.325307 |
| 1 3 | 2 1 | 111 | | -0.501420 |
| 1 3 | 3 1 | 112 | | -0.292576 |
| 3 1 | 1 3 | 63 | | -0.225638 |
| 3 1 | 2 3 | 64 | | 0.582069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094523 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105906 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.072759 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.081088 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.075590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.186630
Printed all double excitations greater than 0.071897
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= 0.393883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216250 5.884448
2 0.394185 10.726317
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= 0.394185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216249 5.884425
2 0.394180 10.726187
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.100649111416118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6205 %
Double Excitation Contribution : 7.3795 %
||T1||/||T2|| : 3.5427
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 | | 0.896685 |
| 3 1 | 2 3 | 64 | | 0.279217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059549 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060135 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092256 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055326 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066389 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0310 %
Double Excitation Contribution : 24.9690 %
||T1||/||T2|| : 1.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.209066 |
| 3 1 | 1 2 | 32 | | -0.690667 |
| 3 1 | 2 2 | 33 | | -0.232544 |
| 3 1 | 1 3 | 63 | | -0.207007 |
| 3 1 | 2 3 | 64 | | 0.291596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142267 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130204 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.249878 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.148154 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.108737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.173241
Printed all double excitations greater than 0.099938
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216782 5.898929
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216780 5.898895
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.278048822655492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7649 %
Double Excitation Contribution : 7.2351 %
||T1||/||T2|| : 3.5807
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 | | 0.897112 |
| 3 1 | 2 3 | 64 | | 0.280233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057250 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059892 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092110 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055075 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.065642 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053796
*******************************************************************************
--------------------------
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= 0.404488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210422667 3.2937276247
2 0.3638731206 9.9014912883
3 0.3992271594 10.8635236220
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.373786973192637
@@ 3 2 -124.130956119288314
@@ 3 3 -124.095602080470854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1961 %
Double Excitation Contribution (+/-): 0.1304 % / 0.6735 %
||T1||/||T2|| : 11.1079
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 | | 0.904846 |
| 3 1 | 2 3 | 64 | | 0.389663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022487 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0333 %
Double Excitation Contribution (+/-): 1.8327 % / 6.1339 %
||T1||/||T2|| : 3.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.863868 |
| 3 1 | 2 2 | 33 | | -0.332467 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067933 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.105460 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.086160 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.191868
Printed all double excitations greater than 0.056451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4855 %
Double Excitation Contribution (+/-): 1.3379 % / 5.1766 %
||T1||/||T2|| : 3.7882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.424891 |
| 1 3 | 2 1 | 111 | | 0.703385 |
| 1 3 | 3 1 | 112 | | 0.442140 |
| 1 3 | 5 1 | 114 | | 0.204926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.057153 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.058079 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.065220 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.077079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051047
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= 0.399227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121047 3.293845
2 0.363952 9.903645
3 0.399269 10.864649
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.095560719693324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1964 %
Double Excitation Contribution (+/-): 0.1303 % / 0.6733 %
||T1||/||T2|| : 11.1104
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 | | 0.904842 |
| 3 1 | 2 3 | 64 | | 0.389676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022490 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0849 %
Double Excitation Contribution (+/-): 1.8167 % / 6.0984 %
||T1||/||T2|| : 3.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.864017 |
| 3 1 | 2 2 | 33 | | -0.332520 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067883 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.104808 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.085496 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5917 %
Double Excitation Contribution (+/-): 1.3079 % / 5.1005 %
||T1||/||T2|| : 3.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.425394 |
| 1 3 | 2 1 | 111 | | 0.703570 |
| 1 3 | 3 1 | 112 | | 0.442060 |
| 1 3 | 5 1 | 114 | | 0.204998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.056754 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.056644 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.063617 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.075180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050629
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= 0.363952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121096 3.295179
2 0.364450 9.917198
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= 0.364450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121096 3.295177
2 0.364452 9.917247
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.130377106577924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2011 %
Double Excitation Contribution (+/-): 0.1293 % / 0.6696 %
||T1||/||T2|| : 11.1430
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 | | 0.904799 |
| 3 1 | 2 3 | 64 | | 0.389816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022454 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4084 %
Double Excitation Contribution (+/-): 1.7180 % / 5.8737 %
||T1||/||T2|| : 3.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.864893 |
| 3 1 | 2 2 | 33 | | -0.332859 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067577 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.100562 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.081341 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.082293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.055106
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121377 3.302849
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121377 3.302848
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 -124.373451820907135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2274 %
Double Excitation Contribution (+/-): 0.1237 % / 0.6489 %
||T1||/||T2|| : 11.3326
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 | | 0.904546 |
| 3 1 | 2 3 | 64 | | 0.390627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022266 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017580
*******************************************************************************
--------------------------
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= 0.414300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2940115719 8.0004618443
2 0.2978258622 8.1042539641
3 0.3753103621 10.2127144616
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.200817668020065
@@ 4 2 -124.197003377685263
@@ 4 3 -124.119518877769494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4965 %
Double Excitation Contribution : 17.5035 %
||T1||/||T2|| : 2.1710
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 | | 0.601597 |
| 2 3 | 2 1 | 81 | | 0.208388 |
| 3 2 | 1 1 | 49 | | 0.601597 |
| 3 2 | 2 1 | 50 | | 0.208388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.140597 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.101612 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096030 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096030 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.181655
Printed all double excitations greater than 0.083674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4284 %
Double Excitation Contribution : 14.5716 %
||T1||/||T2|| : 2.4213
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 | | -0.612982 |
| 2 3 | 2 1 | 81 | | -0.211027 |
| 3 2 | 1 1 | 49 | | 0.612982 |
| 3 2 | 2 1 | 50 | | 0.211027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.084625 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.084625 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.096067 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.096067 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096067 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.096067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.184855
Printed all double excitations greater than 0.076346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6234 %
Double Excitation Contribution : 89.3766 %
||T1||/||T2|| : 0.3448
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 | | 0.112105 |
| 3 2 | 1 1 | 49 | | 0.112105 |
| 4 1 | 1 3 | 33 | | -0.259622 |
| 4 1 | 2 3 | 34 | | 0.090223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.801479 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.315758 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.315758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.065187
Printed all double excitations greater than 0.189078
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= 0.375310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294464 8.012772
2 0.298244 8.115641
3 0.376087 10.233861
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= 0.376087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294457 8.012579
2 0.298238 8.115457
3 0.376072 10.233447
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.118756974094026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7372 %
Double Excitation Contribution : 17.2628 %
||T1||/||T2|| : 2.1893
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 | | 0.602563 |
| 2 3 | 2 1 | 81 | | 0.208435 |
| 3 2 | 1 1 | 49 | | 0.602563 |
| 3 2 | 2 1 | 50 | | 0.208435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.139742 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.100401 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.094781 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.094781 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.181920
Printed all double excitations greater than 0.083097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6544 %
Double Excitation Contribution : 14.3456 %
||T1||/||T2|| : 2.4435
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 | | -0.613880 |
| 2 3 | 2 1 | 81 | | -0.211035 |
| 3 2 | 1 1 | 49 | | 0.613880 |
| 3 2 | 2 1 | 50 | | 0.211035 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.084049 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.084049 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094718 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.094718 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.094718 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.094718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.185099
Printed all double excitations greater than 0.075751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7036 %
Double Excitation Contribution : 89.2964 %
||T1||/||T2|| : 0.3462
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 | | 0.112241 |
| 3 2 | 1 1 | 49 | | 0.112241 |
| 4 1 | 1 3 | 33 | | -0.260989 |
| 4 1 | 2 3 | 34 | | 0.090487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.801128 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.315884 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.315884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.065433
Printed all double excitations greater than 0.188994
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= 0.298238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295283 8.035059
2 0.299007 8.136395
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= 0.299007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295274 8.034816
2 0.299001 8.136239
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 -124.195827950809999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1679 %
Double Excitation Contribution : 16.8321 %
||T1||/||T2|| : 2.2228
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 | | 0.604301 |
| 2 3 | 2 1 | 81 | | 0.208497 |
| 3 2 | 1 1 | 49 | | 0.604301 |
| 3 2 | 2 1 | 50 | | 0.208497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.138240 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.098220 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.092530 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092530 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.098220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.182393
Printed all double excitations greater than 0.082054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0628 %
Double Excitation Contribution : 13.9372 %
||T1||/||T2|| : 2.4850
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 | | -0.615496 |
| 2 3 | 2 1 | 81 | | -0.211060 |
| 3 2 | 1 1 | 49 | | 0.615496 |
| 3 2 | 2 1 | 50 | | 0.211060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.083000 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.083000 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.092271 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.092271 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092271 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.092271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.185540
Printed all double excitations greater than 0.074665
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295313 8.035870
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.199516437567738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1864 %
Double Excitation Contribution : 16.8136 %
||T1||/||T2|| : 2.2243
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 | | 0.604369 |
| 2 3 | 2 1 | 81 | | 0.208519 |
| 3 2 | 1 1 | 49 | | 0.604369 |
| 3 2 | 2 1 | 50 | | 0.208519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.138195 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.098115 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.092424 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092424 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.098115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.182413
Printed all double excitations greater than 0.082009
*******************************************************************************
--------------------------
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= 0.399608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2922967472 7.9537990905
2 0.2939080446 7.9976447247
3 0.3468667820 9.4387252739
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.202532492721488
@@ 4 2 -124.200921195263192
@@ 4 3 -124.147962457918752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7455 %
Double Excitation Contribution (+/-): 1.4380 % / 3.8165 %
||T1||/||T2|| : 4.2463
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 | | 0.644303 |
| 2 3 | 2 1 | 81 | | 0.219857 |
| 3 2 | 1 1 | 49 | | 0.644303 |
| 3 2 | 2 1 | 50 | | 0.219857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.046006 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.046006 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.048879 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.048879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8260 %
Double Excitation Contribution (+/-): 1.5556 % / 5.6184 %
||T1||/||T2|| : 3.5971
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 | | -0.639005 |
| 2 3 | 2 1 | 81 | | -0.219296 |
| 3 2 | 1 1 | 49 | | 0.639005 |
| 3 2 | 2 1 | 50 | | 0.219296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.105460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2044 %
Double Excitation Contribution (+/-): 5.0213 % / 74.7742 %
||T1||/||T2|| : 0.5032
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 | | -0.298539 |
| 2 3 | 2 1 | 81 | | -0.098794 |
| 3 2 | 1 1 | 49 | | 0.298539 |
| 3 2 | 2 1 | 50 | | 0.098794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.707829 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.297935 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.297935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.089899
Printed all double excitations greater than 0.178657
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= 0.346867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292754 7.966247
2 0.294475 8.013082
3 0.348266 9.476792
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= 0.348266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292734 7.965697
2 0.294486 8.013378
3 0.348231 9.475848
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.146598206180172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8568 %
Double Excitation Contribution (+/-): 1.4108 % / 3.7324 %
||T1||/||T2|| : 4.2945
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 | | 0.644788 |
| 2 3 | 2 1 | 81 | | 0.219652 |
| 3 2 | 1 1 | 49 | | 0.644788 |
| 3 2 | 2 1 | 50 | | 0.219652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.045563 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.045563 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.047904 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.047904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9952 %
Double Excitation Contribution (+/-): 1.5221 % / 5.4827 %
||T1||/||T2|| : 3.6436
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 | | -0.639698 |
| 2 3 | 2 1 | 81 | | -0.219160 |
| 3 2 | 1 1 | 49 | | 0.639698 |
| 3 2 | 2 1 | 50 | | 0.219160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.103679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0155 %
Double Excitation Contribution (+/-): 4.9414 % / 75.0430 %
||T1||/||T2|| : 0.5002
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 | | -0.297233 |
| 2 3 | 2 1 | 81 | | -0.097978 |
| 3 2 | 1 1 | 49 | | 0.297233 |
| 3 2 | 2 1 | 50 | | 0.097978 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.709730 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.298940 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.298940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.089477
Printed all double excitations greater than 0.178868
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= 0.294486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293177 7.977744
2 0.294995 8.027218
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= 0.294995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293181 7.977873
2 0.294999 8.027343
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.199829785412135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9637 %
Double Excitation Contribution (+/-): 1.3852 % / 3.6511 %
||T1||/||T2|| : 4.3423
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 | | 0.645250 |
| 2 3 | 2 1 | 81 | | 0.219467 |
| 3 2 | 1 1 | 49 | | 0.645250 |
| 3 2 | 2 1 | 50 | | 0.219467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.045145 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.045145 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046972 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1522 %
Double Excitation Contribution (+/-): 1.4928 % / 5.3551 %
||T1||/||T2|| : 3.6882
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 | | -0.640364 |
| 2 3 | 2 1 | 81 | | -0.218964 |
| 3 2 | 1 1 | 49 | | 0.640364 |
| 3 2 | 2 1 | 50 | | 0.218964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.101951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193031
Printed all double excitations greater than 0.052337
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293182 7.977881
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.201647514272324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9658 %
Double Excitation Contribution (+/-): 1.3847 % / 3.6495 %
||T1||/||T2|| : 4.3433
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 | | 0.645261 |
| 2 3 | 2 1 | 81 | | 0.219462 |
| 3 2 | 1 1 | 49 | | 0.645261 |
| 3 2 | 2 1 | 50 | | 0.219462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.045141 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.045141 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046953 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044874
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1054801618
Total MP2 energy: -124.4691574267
Total CC2 energy: -124.4784204377
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2857959 | 7.77690 | 62724.954 | 91.70 |
| ^1A1 | 2 | 0.2924283 | 7.95738 | 64180.591 | 90.02 |
| ^1A1 | 3 | 0.3534387 | 9.61756 | 77570.837 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2739429 | 7.45437 | 60123.526 | 97.35 |
| ^3A1 | 2 | 0.2790407 | 7.59308 | 61242.357 | 98.66 |
| ^3A1 | 3 | 0.2820850 | 7.67592 | 61910.510 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2152451 | 5.85712 | 47240.830 | 95.99 |
| ^1B1 | 2 | 0.4050898 | 11.02305 | 88906.933 | 92.15 |
| ^1B1 | 3 | 0.4113891 | 11.19447 | 90289.462 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1122916 | 3.05561 | 24645.150 | 99.58 |
| ^3B1 | 2 | 0.3679403 | 10.01216 | 80753.560 | 97.41 |
| ^3B1 | 3 | 0.3954756 | 10.76144 | 86796.868 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2152451 | 5.85712 | 47240.830 | 95.99 |
| ^1B2 | 2 | 0.4050898 | 11.02305 | 88906.933 | 92.15 |
| ^1B2 | 3 | 0.4113891 | 11.19447 | 90289.462 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1122916 | 3.05561 | 24645.150 | 99.58 |
| ^3B2 | 2 | 0.3679403 | 10.01216 | 80753.560 | 97.41 |
| ^3B2 | 3 | 0.3954756 | 10.76144 | 86796.868 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2857962 | 7.77691 | 62725.019 | 90.17 |
| ^1A2 | 2 | 0.2871971 | 7.81503 | 63032.486 | 90.79 |
| ^1A2 | 3 | 0.5135271 | 13.97378 | 112706.170 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2820862 | 7.67596 | 61910.775 | 96.80 |
| ^3A2 | 2 | 0.2868290 | 7.80501 | 62951.694 | 96.56 |
| ^3A2 | 3 | 0.5142545 | 13.99358 | 112865.816 | 96.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1926245166
2 ^1A1 -124.1859921476
3 ^1A1 -124.1249816962
1 ^3A1 -124.2044774957
2 ^3A1 -124.1993797259
3 ^3A1 -124.1963353966
1 ^1B1 -124.2631753768
2 ^1B1 -124.0733306411
3 ^1B1 -124.0670313755
1 ^3B1 -124.3661288723
2 ^3B1 -124.1104801404
3 ^3B1 -124.0829448045
1 ^1B2 -124.2631753768
2 ^1B2 -124.0733306411
3 ^1B2 -124.0670313755
1 ^3B2 -124.3661288723
2 ^3B2 -124.1104801404
3 ^3B2 -124.0829448045
1 ^1A2 -124.1926242217
2 ^1A2 -124.1912232985
3 ^1A2 -123.9648933394
1 ^3A2 -124.1963341898
2 ^3A2 -124.1915914119
3 ^3A2 -123.9641659351
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.4784204377
Total CCSD energy: -124.4774519241
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3107238 | 8.45522 | 68195.992 | 91.37 |
| ^1A1 | 2 | 0.3294415 | 8.96456 | 72304.061 | 93.38 |
| ^1A1 | 3 | 0.3674459 | 9.99871 | 80645.050 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2840837 | 7.73031 | 62349.176 | 99.01 |
| ^3A1 | 2 | 0.2959066 | 8.05203 | 64943.986 | 97.59 |
| ^3A1 | 3 | 0.3060145 | 8.32708 | 67162.421 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2186333 | 5.94931 | 47984.462 | 94.05 |
| ^1B1 | 2 | 0.4142282 | 11.27172 | 90912.590 | 89.46 |
| ^1B1 | 3 | 0.4186864 | 11.39304 | 91891.046 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1197533 | 3.25865 | 26282.802 | 99.42 |
| ^3B1 | 2 | 0.3781343 | 10.28956 | 82990.892 | 97.34 |
| ^3B1 | 3 | 0.4044885 | 11.00669 | 88774.954 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2186333 | 5.94931 | 47984.462 | 94.05 |
| ^1B2 | 2 | 0.4142282 | 11.27172 | 90912.590 | 89.46 |
| ^1B2 | 3 | 0.4186864 | 11.39304 | 91891.046 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1197533 | 3.25865 | 26282.802 | 99.42 |
| ^3B2 | 2 | 0.3781343 | 10.28956 | 82990.892 | 97.34 |
| ^3B2 | 3 | 0.4044885 | 11.00669 | 88774.954 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3107248 | 8.45525 | 68196.215 | 90.07 |
| ^1A2 | 2 | 0.3141182 | 8.54759 | 68940.972 | 92.72 |
| ^1A2 | 3 | 0.4143000 | 11.27368 | 90928.337 | 15.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3060142 | 8.32707 | 67162.355 | 97.46 |
| ^3A2 | 2 | 0.3099058 | 8.43297 | 68016.467 | 96.46 |
| ^3A2 | 3 | 0.3996080 | 10.87389 | 87703.809 | 13.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1667281205
2 ^1A1 -124.1480103791
3 ^1A1 -124.1100060366
1 ^3A1 -124.1933681743
2 ^3A1 -124.1815453501
3 ^3A1 -124.1714374139
1 ^1B1 -124.2588186277
2 ^1B1 -124.0632236828
3 ^1B1 -124.0587655094
1 ^3B1 -124.3576986639
2 ^3B1 -124.0993175938
3 ^3B1 -124.0729634664
1 ^1B2 -124.2588186277
2 ^1B2 -124.0632236828
3 ^1B2 -124.0587655094
1 ^3B2 -124.3576986639
2 ^3B2 -124.0993175938
3 ^3B2 -124.0729634664
1 ^1A2 -124.1667271024
2 ^1A2 -124.1633337383
3 ^1A2 -124.0631519307
1 ^3A2 -124.1714377155
2 ^3A2 -124.1675460970
3 ^3A2 -124.0778439639
Total SCF energy: -124.1054801618
Total RSTAR energy: -124.4774519241
Total CC3 energy: -124.4948292399
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2953171 | 8.03599 | 64814.612 | 85.62 |
| ^1A1 | 2 | 0.3091408 | 8.41215 | 67848.562 | 86.20 |
| ^1A1 | 3 | 0.3562192 | 9.69322 | 78181.078 | 86.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2789488 | 7.59058 | 61222.178 | 98.56 |
| ^3A1 | 2 | 0.2854676 | 7.76797 | 62652.888 | 95.26 |
| ^3A1 | 3 | 0.2931754 | 7.97771 | 64344.572 | 94.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2167804 | 5.89890 | 47577.802 | 92.76 |
| ^1B1 | 2 | 0.3941801 | 10.72619 | 86512.538 | 75.03 |
| ^1B1 | 3 | 0.4117752 | 11.20497 | 90374.209 | 87.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1213774 | 3.30285 | 26639.264 | 99.23 |
| ^3B1 | 2 | 0.3644521 | 9.91725 | 79987.997 | 92.41 |
| ^3B1 | 3 | 0.3992685 | 10.86465 | 87629.310 | 93.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2167804 | 5.89890 | 47577.802 | 92.76 |
| ^1B2 | 2 | 0.3941801 | 10.72619 | 86512.538 | 75.03 |
| ^1B2 | 3 | 0.4117752 | 11.20497 | 90374.209 | 87.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1213774 | 3.30285 | 26639.264 | 99.23 |
| ^3B2 | 2 | 0.3644521 | 9.91725 | 79987.997 | 92.41 |
| ^3B2 | 3 | 0.3992685 | 10.86465 | 87629.310 | 93.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2953128 | 8.03587 | 64813.668 | 83.19 |
| ^1A2 | 2 | 0.2990013 | 8.13624 | 65623.197 | 86.06 |
| ^1A2 | 3 | 0.3760723 | 10.23345 | 82538.321 | 10.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2931817 | 7.97788 | 64345.951 | 94.97 |
| ^3A2 | 2 | 0.2949995 | 8.02734 | 64744.896 | 93.15 |
| ^3A2 | 3 | 0.3482310 | 9.47585 | 76427.877 | 20.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1995121349
2 ^1A1 -124.1856884435
3 ^1A1 -124.1386100339
1 ^3A1 -124.2158804707
2 ^3A1 -124.2093616735
3 ^3A1 -124.2016537957
1 ^1B1 -124.2780488227
2 ^1B1 -124.1006491114
3 ^1B1 -124.0830540405
1 ^3B1 -124.3734518209
2 ^3B1 -124.1303771066
3 ^3B1 -124.0955607197
1 ^1B2 -124.2780488227
2 ^1B2 -124.1006491114
3 ^1B2 -124.0830540405
1 ^3B2 -124.3734518209
2 ^3B2 -124.1303771066
3 ^3B2 -124.0955607197
1 ^1A2 -124.1995164376
2 ^1A2 -124.1958279508
3 ^1A2 -124.1187569741
1 ^3A2 -124.2016475143
2 ^3A2 -124.1998297854
3 ^3A2 -124.1465982062
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 54727.410 13753.999
Date and time (Linux) : Wed Jan 22 17:22:02 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 12 minutes 15 seconds
Total wall time used in DALTON: 3 hours 49 minutes 17 seconds
Date and time (Linux) : Wed Jan 22 17:22:02 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink