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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:39:54 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.44025908 Isotope 1
5 : 0.00000000 0.00000000 -0.75974092 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7597409172
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.810664 0.000000 1.000000 0.000000
IC 2.810664 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179807.69 MHz ( 5.997739 cm-1)
@ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882
Time used in DERHAM is 0.13 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 4.48 seconds
Total CPU time used in HERMIT: 4.82 seconds
Total wall time used in HERMIT: 1.23 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
-26.396559 -7.903953 -1.761153 -0.722407 -0.299380
-0.101648
Huckel EWMO eigenvalues for symmetry : 2
-0.858140 -0.181760
Huckel EWMO eigenvalues for symmetry : 3
-0.858140 -0.181760
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:39:55 2020
Host name : nazare040.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
-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 1.19 seconds
WALL time used in FORMSUP is 0.61 seconds
@ 1 -120.799243669 6.79D+00 -1.21D+02 5 1 1 0
Virial theorem: -V/T = 1.943981
@ MULPOP B -0.98; F 0.98;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -121.813217620 2.00D+00 -1.01D+00 5 1 1 0
Virial theorem: -V/T = 1.903912
@ MULPOP B -0.63; F 0.63;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -121.907992988 4.09D-01 -9.48D-02 5 1 1 0
Virial theorem: -V/T = 1.929808
@ MULPOP B -0.63; F 0.63;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -121.915999171 9.12D-02 -8.01D-03 5 1 1 0
Virial theorem: -V/T = 1.926270
@ MULPOP B -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 5 -121.916763691 2.02D-02 -7.65D-04 5 1 1 0
Virial theorem: -V/T = 1.926669
@ MULPOP B -0.50; F 0.50;
-----------------------------------------------------------------------------
@ 6 -121.916836253 5.27D-03 -7.26D-05 5 1 1 0
Virial theorem: -V/T = 1.926643
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 7 -121.916840889 9.62D-04 -4.64D-06 5 1 1 0
Virial theorem: -V/T = 1.926667
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 8 -121.916841086 1.28D-04 -1.96D-07 5 1 1 0
Virial theorem: -V/T = 1.926662
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 9 -121.916841088 1.48D-05 -2.38D-09 5 1 1 0
Virial theorem: -V/T = 1.926662
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 10 -121.916841088 1.54D-06 -2.24D-11 5 1 1 0
Virial theorem: -V/T = 1.926662
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 11 -121.916841088 3.14D-07 1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -121.916841088031 3.14D-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 -26.51468922 -7.83186673 -1.88819193 -0.93982035 -0.34538494
0.09406418 0.17173675 0.35644522 0.37922883 0.44807221
0.57727300 0.66045189 0.95191060 1.03557130 1.18571163
1.19961426 1.34696519 1.39301061 1.73540045 2.05998330
2.15161427 2.39914805 2.40904520 2.88592864 2.98791477
2 B1 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174
0.90282498 1.23261530 1.23301289 1.43543046 1.77131125
2.19906469 2.68636595 3.33491795 3.54956849 3.83367876
3.93905080 4.17377971 4.71371706 5.28315034 5.54383227
6.40588316
3 B2 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174
0.90282498 1.23261530 1.23301289 1.43543046 1.77131125
2.19906469 2.68636595 3.33491795 3.54956849 3.83367876
3.93905080 4.17377971 4.71371706 5.28315034 5.54383227
6.40588316
4 A2 0.37922883 1.03557130 1.18571163 2.15161427 2.40904520
3.42551689 3.66153970 4.20863438 5.00467421 5.64314449
7.53079597 11.82293079 12.65698066 15.29195635 16.26632192
31.54383856
E(LUMO) : 0.09406418 au (symmetry 1)
- E(HOMO) : -0.34538494 au (symmetry 1)
------------------------------------------
gap : 0.43944912 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.513 0.944
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -121.916841088031
@ Nuclear repulsion: 37.500000000000
@ Electronic energy: -159.416841088031
@ Final gradient norm: 0.000000314067
Date and time (Linux) : Wed Jan 22 09:39:56 2020
Host name : nazare040.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 -0.0017 -0.9810 0.0646 -0.0350 -0.0062 0.0919 -0.0847
2 B :s -0.0044 -0.0154 -0.8384 0.7792 -0.6768 0.5248 -0.6228
3 B :s 0.0134 -0.1897 0.1347 0.4139 0.2538 2.1753 -3.2282
4 B :s 0.0015 0.0410 0.5156 -0.5889 -0.0127 -4.3537 6.9053
5 B :s 0.0013 0.0039 0.2437 -0.2580 -0.3609 -6.0600 6.1452
6 B :pz -0.0043 -0.2868 -0.9464 1.3000 0.7352 -0.2029 0.2857
7 B :pz 0.0099 0.0796 0.2724 -0.0434 -0.0433 -1.4381 -0.4866
8 B :pz 0.0026 0.1404 0.4704 -0.6075 -0.2059 2.1524 2.9947
9 B :pz 0.0011 0.0736 0.2410 -0.3379 -0.1024 -0.9990 -1.5421
10 B :dxx -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242
11 B :dyy -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242
12 B :dzz 0.0001 -0.0182 -0.0276 0.0509 0.0080 -0.1687 0.0884
13 B :dxx -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209
14 B :dyy -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209
15 B :dzz -0.0001 0.0416 0.0056 -0.0086 0.0529 0.8460 -1.2725
16 B :dxx 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503
17 B :dyy 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503
18 B :dzz -0.0000 0.0013 -0.0021 0.0096 0.0483 1.1689 -1.3823
19 B :fxxz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192
20 B :fyyz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192
21 B :fzzz -0.0003 -0.0110 -0.0152 0.0158 0.0073 -0.0054 -0.0328
22 B :fxxz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275
23 B :fyyz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275
24 B :fzzz -0.0002 0.0049 -0.0044 0.0027 0.0126 -0.2831 -0.2653
25 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509
26 B :g500 -0.0000 0.0014 0.0006 -0.0022 -0.0043 -0.0943 0.1017
27 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913
28 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509
29 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913
30 B :g500 0.0001 -0.0036 -0.0024 0.0063 -0.0007 -0.0407 0.0376
31 F :s -1.0021 0.0087 0.0065 0.0063 0.0013 -0.0079 -0.0078
32 F :s -0.0152 -0.1000 -1.0188 -0.0105 0.1894 0.0490 0.0644
33 F :s -0.0014 -0.0081 0.0053 -0.0112 0.0215 0.1299 0.2196
34 F :s -0.0077 0.2541 0.1579 -0.6873 -0.1035 1.0381 0.2938
35 F :s 0.0083 -0.0974 0.0854 -0.0121 -0.2354 0.6175 -3.1150
36 F :pz 0.0152 0.1017 0.2028 -1.1295 -0.0082 0.1359 0.0250
37 F :pz -0.0069 0.0131 0.0016 -0.0637 -0.0120 0.0165 -0.0779
38 F :pz 0.0014 -0.2332 -0.0894 0.6298 0.1309 -0.5031 0.5214
39 F :pz -0.0041 -0.0134 -0.0378 0.0859 0.1089 -0.1005 0.7986
43 F :dxx 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111
44 F :dyy 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111
45 F :dzz 0.0018 -0.0233 -0.0248 0.0354 0.0192 0.0073 0.0362
46 F :dxx -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998
47 F :dyy -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998
48 F :dzz -0.0015 0.0310 -0.0046 -0.0924 0.0023 0.1647 0.0794
52 F :fxxz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378
53 F :fyyz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378
54 F :fzzz -0.0004 0.0110 0.0051 -0.0350 -0.0061 0.0212 -0.0190
Orbital 8 9 10 11 12 13 14
1 B :s -0.0155 0.0000 0.2051 -0.1549 -0.2913 -0.1188 0.0000
2 B :s -0.3350 0.0000 0.7198 -0.3324 -1.4068 -1.0821 0.0000
3 B :s -3.6045 -0.0000 6.5101 -7.5161 -11.5493 2.1380 0.0000
4 B :s -20.8718 0.0000 -4.5421 23.6333 -19.8515 42.5118 0.0000
5 B :s -3.0311 -0.0000 -7.8019 7.0119 -0.6586 4.8866 -0.0000
6 B :pz 0.0554 -0.0000 0.2806 -0.5661 -0.3160 -0.2445 -0.0000
7 B :pz -7.0398 -0.0000 -1.4442 -0.6122 -6.6571 13.2043 0.0000
8 B :pz 2.9873 -0.0000 7.3483 9.3042 11.0156 -9.0011 -0.0000
9 B :pz -0.3505 0.0000 -1.1229 -1.1701 0.4268 0.7401 0.0000
10 B :dxx -0.0023 -0.1388 -0.3131 0.2843 0.2807 0.2364 -0.2733
11 B :dyy -0.0023 0.1388 -0.3131 0.2843 0.2807 0.2364 0.2733
12 B :dzz -0.1703 -0.0000 -0.2909 0.2047 0.7834 0.3209 0.0000
13 B :dxx 0.8398 0.7582 2.5284 -3.0360 -1.6463 -2.7589 2.1340
14 B :dyy 0.8398 -0.7582 2.5284 -3.0360 -1.6463 -2.7589 -2.1340
15 B :dzz -0.8207 0.0000 2.2667 -2.7977 -3.7355 0.8347 0.0000
16 B :dxx 1.6955 -0.6629 1.8152 -2.5163 0.4192 -2.5178 -0.5199
17 B :dyy 1.6955 0.6629 1.8152 -2.5163 0.4192 -2.5178 0.5199
18 B :dzz 0.3182 -0.0000 2.8577 -2.0550 2.6138 -1.5768 -0.0000
19 B :fxxz 0.0643 -0.0055 -0.0076 -0.0687 -0.0847 -0.0711 0.0191
20 B :fyyz 0.0643 0.0055 -0.0076 -0.0687 -0.0847 -0.0711 -0.0191
21 B :fzzz -0.0111 0.0000 -0.0044 -0.0835 0.0290 0.0514 0.0000
22 B :fxxz -1.1288 -0.0313 -0.4254 -0.5362 -2.2412 2.5666 0.2792
23 B :fyyz -1.1288 0.0313 -0.4254 -0.5362 -2.2412 2.5666 -0.2792
24 B :fzzz -1.3407 0.0000 -0.3899 -0.5785 -1.8655 2.9163 0.0000
25 B :g500 -0.0243 -0.0639 -0.1054 0.1168 0.0641 0.1097 -0.1584
26 B :g500 -0.0486 -0.0000 -0.2109 0.2335 0.1282 0.2195 0.0000
27 B :g500 -0.0012 -0.0693 -0.1964 0.2024 0.3035 0.0759 -0.1250
28 B :g500 -0.0243 0.0639 -0.1054 0.1168 0.0641 0.1097 0.1584
29 B :g500 -0.0012 0.0693 -0.1964 0.2024 0.3035 0.0759 0.1250
30 B :g500 0.0109 -0.0000 -0.0846 0.0856 0.2876 -0.0157 -0.0000
31 F :s 0.0290 -0.0000 -0.0459 -0.0386 0.0128 -0.0295 -0.0000
32 F :s 0.0563 -0.0000 -0.3651 -0.3452 0.0956 -0.2534 0.0000
33 F :s -0.2873 -0.0000 0.5648 0.6291 -0.6245 0.1010 -0.0000
34 F :s 2.2044 0.0000 1.6463 1.1374 -2.6874 -3.4582 -0.0000
35 F :s 24.9045 -0.0000 -10.8180 -13.4731 35.1225 -40.6182 -0.0000
36 F :pz 0.1765 0.0000 -0.2321 0.0060 0.1290 0.1813 0.0000
37 F :pz -0.0001 0.0000 -0.0138 -0.1511 -0.0948 0.0847 -0.0000
38 F :pz -2.0558 -0.0000 -0.1583 1.1377 -0.9623 2.8871 0.0000
39 F :pz -4.1345 0.0000 0.4570 1.6517 -14.3838 6.3148 0.0000
40 F :dxx -0.0111 -0.0013 0.0148 0.0171 -0.0070 0.0092 0.0060
41 F :dyy -0.0111 0.0013 0.0148 0.0171 -0.0070 0.0092 -0.0060
42 F :dzz -0.0106 0.0000 0.0181 0.0040 -0.0026 0.0099 0.0000
43 F :dxx -0.0221 -0.0041 0.0398 0.0457 -0.0350 0.0166 0.0117
44 F :dyy -0.0221 0.0041 0.0398 0.0457 -0.0350 0.0166 -0.0117
45 F :dzz -0.0069 0.0000 0.0390 0.0500 -0.0994 -0.0442 -0.0000
46 F :dxx -0.4121 0.0125 0.6651 0.7047 -0.9195 0.4143 -0.1063
47 F :dyy -0.4121 -0.0125 0.6651 0.7047 -0.9195 0.4143 0.1063
48 F :dzz -0.2347 0.0000 0.6897 0.4624 -0.0749 0.1927 -0.0000
52 F :fxxz 0.0530 -0.0044 -0.0097 -0.0940 -0.0905 -0.0464 0.0172
53 F :fyyz 0.0530 0.0044 -0.0097 -0.0940 -0.0905 -0.0464 -0.0172
54 F :fzzz 0.0652 0.0000 -0.0068 -0.0503 -0.1116 -0.0863 -0.0000
56 F :g500 -0.0091 -0.0000 0.0105 0.0145 -0.0080 0.0072 -0.0000
57 F :g500 -0.0049 -0.0001 0.0134 0.0084 -0.0058 0.0021 0.0015
59 F :g500 -0.0049 0.0001 0.0134 0.0084 -0.0058 0.0021 -0.0015
Orbital 15
10 B :dxx -0.2584
11 B :dyy 0.2584
13 B :dxx 1.0726
14 B :dyy -1.0726
16 B :dxx -0.2495
17 B :dyy 0.2495
19 B :fxxz -0.0605
20 B :fyyz 0.0605
22 B :fxxz -0.6212
23 B :fyyz 0.6212
25 B :g500 -0.0955
27 B :g500 -0.1834
28 B :g500 0.0955
29 B :g500 0.1834
46 F :dxx 0.4274
47 F :dyy -0.4274
52 F :fxxz -0.0662
53 F :fyyz 0.0662
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000
2 B :px -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000
3 B :px -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000
4 B :px -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 -0.0000
5 B :dxz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000
6 B :dxz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000
7 B :dxz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000
8 B :fxxx 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266
9 B :fxyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798
10 B :fxzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 0.0000
11 B :fxxx 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179
12 B :fxyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537
13 B :fxzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000
14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054
15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161
16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 -0.0000
17 F :px 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000
18 F :px -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000
19 F :px -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000
20 F :px -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000
21 F :dxz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000
22 F :dxz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 -0.0000
23 F :dxz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000
27 F :fxxx 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012
28 F :fxyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035
29 F :fxzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 -0.0000
32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000
Orbital 8 9 10 11
1 B :px -0.0914 0.9600 0.6298 0.0130
2 B :px -3.1686 -5.4036 4.1849 -4.1124
3 B :px -7.9016 4.4222 5.3053 -8.5048
4 B :px 0.5687 -1.0551 -0.3894 0.3856
5 B :dxz -1.5601 -0.0571 -0.3468 -0.3904
6 B :dxz 3.0085 -4.0326 8.3438 -2.3706
7 B :dxz -1.7804 -1.5733 0.9395 -0.8264
8 B :fxxx 0.1791 -0.0196 -0.1032 0.2516
9 B :fxyy 0.1791 -0.0196 -0.1032 0.2516
10 B :fxzz -0.1848 -0.2431 0.2248 0.1107
11 B :fxxx 0.9166 -1.1146 -0.4562 0.8737
12 B :fxyy 0.9166 -1.1146 -0.4562 0.8737
13 B :fxzz -0.1077 -2.5838 1.4990 0.8742
14 B :g500 -0.4302 0.1280 -0.4344 0.1074
15 B :g500 -0.4302 0.1280 -0.4344 0.1074
16 B :g500 -0.5422 0.0105 -0.2768 0.1659
17 F :px -0.3086 0.0957 -0.5317 0.4502
18 F :px -0.4669 -1.1272 1.5869 0.9114
19 F :px 5.3869 7.1033 -10.4548 -1.6630
20 F :px 3.6825 6.1120 -5.5273 4.4978
21 F :dxz -0.0236 -0.0311 0.0271 -0.0501
22 F :dxz 0.0174 -0.0216 -0.0992 -0.0070
23 F :dxz -1.4836 -0.9680 0.4712 -2.7604
24 F :fxxx -0.0041 -0.0112 0.0167 0.0152
25 F :fxyy -0.0041 -0.0112 0.0167 0.0152
26 F :fxzz 0.0029 -0.0038 0.0166 0.0084
27 F :fxxx -0.2029 -0.4590 0.6805 0.3435
28 F :fxyy -0.2029 -0.4590 0.6805 0.3435
29 F :fxzz -0.0789 -0.4254 0.6168 0.6584
30 F :g500 -0.0167 -0.0120 0.0376 -0.0101
31 F :g500 -0.0167 -0.0120 0.0376 -0.0101
32 F :g500 -0.0313 -0.0139 0.0345 -0.0379
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000
2 B :py -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000
3 B :py -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000
4 B :py -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 0.0000
5 B :dyz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000
6 B :dyz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000
7 B :dyz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000
8 B :fxxy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798
9 B :fyyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266
10 B :fyzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 -0.0000
11 B :fxxy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537
12 B :fyyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179
13 B :fyzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000
14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161
15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054
16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 0.0000
17 F :py 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000
18 F :py -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000
19 F :py -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000
20 F :py -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000
21 F :dyz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000
22 F :dyz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 0.0000
23 F :dyz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000
27 F :fxxy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035
28 F :fyyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012
29 F :fyzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 0.0000
32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000
Orbital 8 9 10 11
1 B :py -0.0914 0.9600 0.6298 0.0130
2 B :py -3.1686 -5.4036 4.1849 -4.1124
3 B :py -7.9016 4.4222 5.3053 -8.5048
4 B :py 0.5687 -1.0551 -0.3894 0.3856
5 B :dyz -1.5601 -0.0571 -0.3468 -0.3904
6 B :dyz 3.0085 -4.0326 8.3438 -2.3706
7 B :dyz -1.7804 -1.5733 0.9395 -0.8264
8 B :fxxy 0.1791 -0.0196 -0.1032 0.2516
9 B :fyyy 0.1791 -0.0196 -0.1032 0.2516
10 B :fyzz -0.1848 -0.2431 0.2248 0.1107
11 B :fxxy 0.9166 -1.1146 -0.4562 0.8737
12 B :fyyy 0.9166 -1.1146 -0.4562 0.8737
13 B :fyzz -0.1077 -2.5838 1.4990 0.8742
14 B :g500 -0.4302 0.1280 -0.4344 0.1074
15 B :g500 -0.4302 0.1280 -0.4344 0.1074
16 B :g500 -0.5422 0.0105 -0.2768 0.1659
17 F :py -0.3086 0.0957 -0.5317 0.4502
18 F :py -0.4669 -1.1272 1.5869 0.9114
19 F :py 5.3869 7.1033 -10.4548 -1.6630
20 F :py 3.6825 6.1120 -5.5273 4.4978
21 F :dyz -0.0236 -0.0311 0.0271 -0.0501
22 F :dyz 0.0174 -0.0216 -0.0992 -0.0070
23 F :dyz -1.4836 -0.9680 0.4712 -2.7604
24 F :fxxy -0.0041 -0.0112 0.0167 0.0152
25 F :fyyy -0.0041 -0.0112 0.0167 0.0152
26 F :fyzz 0.0029 -0.0038 0.0166 0.0084
27 F :fxxy -0.2029 -0.4590 0.6805 0.3435
28 F :fyyy -0.2029 -0.4590 0.6805 0.3435
29 F :fyzz -0.0789 -0.4254 0.6168 0.6584
30 F :g500 -0.0167 -0.0120 0.0376 -0.0101
31 F :g500 -0.0167 -0.0120 0.0376 -0.0101
32 F :g500 -0.0313 -0.0139 0.0345 -0.0379
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2776 -0.5466 -0.5169 -0.0902 -1.7874 -0.0000 0.4976
2 B :dxy -1.5165 4.2680 2.1452 3.9296 5.8432 0.0000 -0.1659
3 B :dxy 1.3258 -1.0399 -0.4990 -0.4209 -0.7618 -0.0000 0.0526
4 B :fxyz 0.0109 0.0381 -0.1210 0.5911 -0.4569 -0.0000 0.0237
5 B :fxyz 0.0626 0.5584 -1.2424 1.1656 -0.5373 -0.0000 0.7902
6 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 -0.2893 -0.0100
7 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 0.2893 -0.0100
8 B :g500 0.1386 -0.2500 -0.3669 0.0894 -0.8869 -0.0000 1.0077
9 F :dxy 0.0027 0.0120 -0.0003 -0.0333 0.0010 -0.0000 -0.0436
10 F :dxy 0.0082 0.0234 -0.0027 -0.0634 -0.0341 0.0000 0.0981
11 F :dxy -0.0249 -0.2126 0.8548 -3.0087 1.6427 0.0000 -1.6174
12 F :fxyz -0.0019 -0.0051 0.0114 -0.0219 0.0240 -0.0000 -0.0135
13 F :fxyz 0.0089 0.0344 -0.1324 0.3903 -0.2311 -0.0000 0.3020
14 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 0.0038 -0.0407
15 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 -0.0038 -0.0407
16 F :g500 0.0001 0.0030 0.0042 -0.0299 0.0170 0.0000 -0.0382
Orbital 8 9 10
1 B :dxy 0.7833 0.0980 -0.8599
2 B :dxy 2.1925 -5.2890 -0.8487
3 B :dxy -0.1265 0.5083 0.0287
4 B :fxyz 2.1173 0.6395 -0.4254
5 B :fxyz 0.7248 0.1295 -0.4894
6 B :g500 -0.1580 0.6989 -0.0195
7 B :g500 -0.1580 0.6989 -0.0195
8 B :g500 0.8742 0.8956 0.0528
9 F :dxy -0.0128 -0.0394 -0.1474
10 F :dxy 0.2953 0.0472 -0.0260
11 F :dxy -3.5984 -0.8605 1.9565
12 F :fxyz -0.0315 -0.0123 0.0900
13 F :fxyz 0.6971 0.4154 -1.4035
14 F :g500 -0.0299 -0.0238 -0.0912
15 F :g500 -0.0299 -0.0238 -0.0912
16 F :g500 -0.0975 -0.0359 -0.0660
Total CPU time used in SIRIUS : 2.62 seconds
Total wall time used in SIRIUS : 0.97 seconds
Date and time (Linux) : Wed Jan 22 09:39:56 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -122.3335065841627625
Iter. 1: Coupled cluster CC2 energy : -122.3334871265084018
Iter. 2: Coupled cluster CC2 energy : -122.3350873470409681
Iter. 3: Coupled cluster CC2 energy : -122.3352158962885028
Iter. 4: Coupled cluster CC2 energy : -122.3351575602203809
Iter. 5: Coupled cluster CC2 energy : -122.3351531432722226
Iter. 6: Coupled cluster CC2 energy : -122.3351556978941090
Iter. 7: Coupled cluster CC2 energy : -122.3351556945174394
CC2 energy converged to within 0.10D-07 is -122.335155694517
Final 2-norm of the CC vector function: 1.06602360D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.9168410880
Total MP2 energy: -122.3335065842
Total CC2 energy: -122.3351556945
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595179281 7.0618420505
2 0.3335299955 9.0758128534
3 0.4799344592 13.0596809656
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.075637766431129
@@ 1 2 -122.001625699006851
@@ 1 3 -121.855221235291353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5140 %
Double Excitation Contribution : 2.4860 %
||T1||/||T2|| : 6.2629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.973790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073489 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055201 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052701 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.043895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7116 %
Double Excitation Contribution : 2.2884 %
||T1||/||T2|| : 6.5344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.976274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057223 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.085394 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.036669 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.039197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4559 %
Double Excitation Contribution : 2.5441 %
||T1||/||T2|| : 6.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.976381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.037993 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.074171 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034302 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.034795 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.046718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031901
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2401937700 6.5360049595
2 0.2984647458 8.1216388712
3 0.4437378700 12.0747216696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.094961924548926
@@ 1 2 -122.036690948714735
@@ 1 3 -121.891417824500152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4931 %
Double Excitation Contribution (+/-): 0.0835 % / 0.4234 %
||T1||/||T2|| : 14.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028384 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025282 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.016811 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.014824 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.019042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5882 %
Double Excitation Contribution (+/-): 0.0525 % / 0.3593 %
||T1||/||T2|| : 15.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030054 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017365 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.014641 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022865 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.013114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199588
Printed all double excitations greater than 0.012835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5014 %
Double Excitation Contribution (+/-): 0.0712 % / 0.4274 %
||T1||/||T2|| : 14.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.965732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.034427 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.022595 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.014241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014122
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2664931459 7.2516473820
2 0.4482936347 12.1986903323
3 0.5345981165 14.5471547467
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.068662548633228
@@ 2 2 -121.886862059833732
@@ 2 3 -121.800557577990190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7092 %
Double Excitation Contribution : 3.2908 %
||T1||/||T2|| : 5.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.974835 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085003 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080990 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.063620 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.040839 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6971 %
Double Excitation Contribution : 2.3029 %
||T1||/||T2|| : 6.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.976958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.041239 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.035155 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.046171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6451 %
Double Excitation Contribution : 3.3549 %
||T1||/||T2|| : 5.3672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.969347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039018 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073467 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.063010 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.045689 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.057866 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.046685 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.041527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036633
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268777208 6.1736568283
2 0.3771551896 10.2629147722
3 0.5246405384 14.2761952618
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.108277973755321
@@ 2 2 -121.958000504871990
@@ 2 3 -121.810515156144987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6165 %
Double Excitation Contribution (+/-): 0.0543 % / 0.3292 %
||T1||/||T2|| : 16.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.908887 |
| 2 1 | 2 5 | 126 | | -0.360741 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020125 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024333 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015331 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.015045 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.013237 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.013839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5178 %
Double Excitation Contribution (+/-): 0.0691 % / 0.4131 %
||T1||/||T2|| : 14.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.380608 |
| 2 1 | 2 5 | 126 | | 0.885689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024103 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020351 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017187 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.017023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4267 %
Double Excitation Contribution (+/-): 0.0736 % / 0.4996 %
||T1||/||T2|| : 13.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.960743 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.024724 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.031466 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018568 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016532 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.015256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015143
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2664931459 7.2516473820
2 0.4482936347 12.1986903323
3 0.5345981165 14.5471547468
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.068662548633199
@@ 3 2 -121.886862059833845
@@ 3 3 -121.800557577988329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7092 %
Double Excitation Contribution : 3.2908 %
||T1||/||T2|| : 5.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.974835 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085003 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080990 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.063620 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.040839 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6971 %
Double Excitation Contribution : 2.3029 %
||T1||/||T2|| : 6.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.976958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.041239 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.035155 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.046171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6451 %
Double Excitation Contribution : 3.3549 %
||T1||/||T2|| : 5.3672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.969347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039018 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073467 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.063010 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.045689 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.057866 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.046685 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.041527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036633
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268777208 6.1736568283
2 0.3771551896 10.2629147722
3 0.5246405384 14.2761952618
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.108277973755307
@@ 3 2 -121.958000504871933
@@ 3 3 -121.810515156143396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6165 %
Double Excitation Contribution (+/-): 0.0543 % / 0.3292 %
||T1||/||T2|| : 16.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.908887 |
| 3 1 | 2 5 | 126 | | -0.360741 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020125 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024333 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015331 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.015045 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.013237 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.013839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5178 %
Double Excitation Contribution (+/-): 0.0691 % / 0.4131 %
||T1||/||T2|| : 14.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.380608 |
| 3 1 | 2 5 | 126 | | 0.885689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024103 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020351 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017187 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.017023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4267 %
Double Excitation Contribution (+/-): 0.0736 % / 0.4996 %
||T1||/||T2|| : 13.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.960743 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.024724 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.031466 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018568 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016532 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.015256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015143
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4691062276 12.7650297942
2 0.9166489102 24.9432856814
3 0.9253757965 25.1807563361
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.866049466928416
@@ 4 2 -121.418506784304441
@@ 4 3 -121.409779898057693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3869 %
Double Excitation Contribution : 3.6131 %
||T1||/||T2|| : 5.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.071722 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.038716 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.038714 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.038573 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.066022 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.054404 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.064066 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.040464 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | 0.040259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5944 %
Double Excitation Contribution : 89.4056 %
||T1||/||T2|| : 0.3442
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 | 112 | | -0.212617 |
| 3 2 | 1 1 | 81 | | -0.212617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.942875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.065098
Printed all double excitations greater than 0.189109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7642 %
Double Excitation Contribution : 5.2358 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.963482 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 16 6 1 3 | 16 116 | 67422 | 0.049366 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.047453 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | -0.050839 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.053972 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.053972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
3 9.41224880D-01 2.41499300D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.45575827
2 0.91524962
3 0.94122488
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00241499
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557584190 12.4018174468
2 0.9152493508 24.9052017319
3 0.9254916134 25.1839078765
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.879397275500210
@@ 4 2 -121.419906343739939
@@ 4 3 -121.409664081074226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5532 %
Double Excitation Contribution (+/-): 0.0610 % / 0.3858 %
||T1||/||T2|| : 14.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.991566 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.023541 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.024498 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019096 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.015198 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.016165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6623 %
Double Excitation Contribution (+/-): 0.1401 % / 73.1976 %
||T1||/||T2|| : 0.6030
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 | 112 | | -0.349814 |
| 3 2 | 1 1 | 81 | | 0.349816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.853594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.103271
Printed all double excitations greater than 0.171275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0801 %
Double Excitation Contribution (+/-): 0.6081 % / 1.3118 %
||T1||/||T2|| : 7.1475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.978867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.013529 |
| 3 2 1 1 | 2 1 5 4 | 126 94 | (-) 21144 | 0.010657 |
| 3 2 1 1 | 3 1 5 4 | 127 94 | (-) 21145 | 0.006832 |
| 3 2 1 1 | 2 2 5 4 | 126 95 | (-) 21370 | -0.008059 |
| 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | 0.006559 |
| 3 2 1 1 | 2 3 5 4 | 126 96 | (-) 21596 | -0.005657 |
| 3 2 1 1 | 3 3 5 4 | 127 96 | (-) 21597 | -0.005809 |
| 3 2 1 1 | 1 6 5 4 | 125 99 | (-) 22273 | 0.006123 |
| 3 2 1 1 | 2 6 5 4 | 126 99 | (-) 22274 | -0.007099 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.013529 |
| 3 2 1 1 | 2 1 4 5 | 95 125 | (+) 28119 | 0.005685 |
| 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | -0.006559 |
| 3 2 1 1 | 6 1 4 5 | 99 125 | (-) 28123 | -0.006123 |
| 3 2 1 1 | 1 2 4 5 | 94 126 | (+) 28344 | -0.005685 |
| 3 2 1 1 | 1 2 4 5 | 94 126 | (-) 28344 | -0.010657 |
| 3 2 1 1 | 2 2 4 5 | 95 126 | (-) 28345 | 0.008059 |
| 3 2 1 1 | 3 2 4 5 | 96 126 | (-) 28346 | 0.005657 |
| 3 2 1 1 | 6 2 4 5 | 99 126 | (+) 28349 | 0.005785 |
| 3 2 1 1 | 6 2 4 5 | 99 126 | (-) 28349 | 0.007099 |
| 3 2 1 1 | 1 3 4 5 | 94 127 | (-) 28570 | -0.006832 |
| 3 2 1 1 | 3 3 4 5 | 96 127 | (-) 28572 | 0.005809 |
| 3 2 1 1 | 2 6 4 5 | 95 130 | (+) 29249 | -0.005785 |
| 1 2 3 1 | 40 1 1 4 | 211 94 | (+) 21229 | -0.015433 |
| 1 2 3 1 | 40 2 1 4 | 211 95 | (+) 21455 | 0.012227 |
| 1 2 3 1 | 40 3 1 4 | 211 96 | (+) 21681 | 0.023042 |
| 1 2 3 1 | 40 5 1 4 | 211 98 | (+) 22133 | -0.019234 |
| 1 2 3 1 | 40 7 1 4 | 211 100 | (+) 22585 | 0.012910 |
| 1 2 3 1 | 40 9 1 4 | 211 102 | (+) 23037 | 0.009531 |
| 1 2 3 1 | 40 10 1 4 | 211 103 | (+) 23263 | -0.008177 |
| 1 2 3 1 | 40 11 1 4 | 211 104 | (+) 23489 | 0.007622 |
| 3 1 1 2 | 1 1 4 1 | 94 156 | (+) 35124 | -0.015433 |
| 3 1 1 2 | 2 1 4 1 | 95 156 | (+) 35125 | 0.012227 |
| 3 1 1 2 | 3 1 4 1 | 96 156 | (+) 35126 | 0.023042 |
| 3 1 1 2 | 5 1 4 1 | 98 156 | (+) 35128 | -0.019234 |
| 3 1 1 2 | 7 1 4 1 | 100 156 | (+) 35130 | 0.012910 |
| 3 1 1 2 | 9 1 4 1 | 102 156 | (+) 35132 | 0.009531 |
| 3 1 1 2 | 10 1 4 1 | 103 156 | (+) 35133 | -0.008177 |
| 3 1 1 2 | 11 1 4 1 | 104 156 | (+) 35134 | -0.007622 |
| 4 1 1 1 | 14 23 2 2 | 30 78 | (-) 62040 | -0.006830 |
| 4 1 1 1 | 2 24 2 2 | 18 79 | (-) 62170 | -0.006913 |
| 4 1 1 1 | 6 24 2 2 | 22 79 | (-) 62174 | 0.007199 |
| 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.020691 |
| 4 1 1 1 | 13 6 1 3 | 13 116 | (-) 67419 | 0.006799 |
| 4 1 1 1 | 14 6 1 3 | 14 116 | (-) 67420 | 0.013848 |
| 4 1 1 1 | 16 6 1 3 | 16 116 | (-) 67422 | -0.024452 |
| 4 1 1 1 | 2 6 2 3 | 18 116 | (-) 67424 | 0.009989 |
| 4 1 1 1 | 3 6 2 3 | 19 116 | (-) 67425 | 0.015898 |
| 4 1 1 1 | 6 6 2 3 | 22 116 | (-) 67428 | 0.016769 |
| 4 1 1 1 | 7 6 2 3 | 23 116 | (-) 67429 | 0.011052 |
| 4 1 1 1 | 9 6 2 3 | 25 116 | (-) 67431 | 0.006340 |
| 4 1 1 1 | 10 6 2 3 | 26 116 | (-) 67432 | 0.010773 |
| 4 1 1 1 | 12 6 2 3 | 28 116 | (-) 67434 | 0.007522 |
| 4 1 1 1 | 14 6 2 3 | 30 116 | (-) 67436 | -0.009693 |
| 4 1 1 1 | 16 6 2 3 | 32 116 | (-) 67438 | -0.007807 |
| 4 1 1 1 | 8 6 3 3 | 40 116 | (-) 67446 | 0.006546 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.024092 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | 0.025801 |
| 4 1 1 1 | 13 6 5 3 | 77 116 | (-) 67483 | 0.007008 |
| 4 1 1 1 | 14 6 5 3 | 78 116 | (-) 67484 | -0.013985 |
| 4 1 1 1 | 15 6 5 3 | 79 116 | (-) 67485 | -0.006449 |
| 4 1 1 1 | 11 7 1 3 | 11 117 | (-) 67559 | -0.019056 |
| 4 1 1 1 | 12 7 1 3 | 12 117 | (-) 67560 | 0.014678 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | (-) 67561 | 0.027393 |
| 4 1 1 1 | 15 7 1 3 | 15 117 | (-) 67563 | -0.020939 |
| 4 1 1 1 | 1 7 2 3 | 17 117 | (-) 67565 | 0.015355 |
| 4 1 1 1 | 3 7 2 3 | 19 117 | (-) 67567 | 0.011288 |
| 4 1 1 1 | 4 7 2 3 | 20 117 | (-) 67568 | -0.007790 |
| 4 1 1 1 | 5 7 2 3 | 21 117 | (-) 67569 | 0.008406 |
| 4 1 1 1 | 9 44 1 3 | 9 154 | (+) 72811 | -0.020677 |
| 4 1 1 1 | 10 44 1 3 | 10 154 | (-) 72812 | 0.005651 |
| 4 1 1 1 | 13 44 1 3 | 13 154 | (+) 72815 | 0.021365 |
| 4 1 1 1 | 2 44 2 3 | 18 154 | (+) 72820 | 0.006829 |
| 4 1 1 1 | 3 44 2 3 | 19 154 | (+) 72821 | -0.010777 |
| 4 1 1 1 | 8 44 2 3 | 24 154 | (+) 72826 | 0.005626 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.013203 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.006246 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.006951 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006229 |
| 3 1 2 1 | 20 5 1 3 | 100 115 | (-) 67364 | 0.005599 |
| 3 1 2 1 | 23 5 1 3 | 103 115 | (+) 67367 | 0.009199 |
| 3 1 2 1 | 23 5 1 3 | 103 115 | (-) 67367 | -0.010111 |
| 3 1 2 1 | 24 5 1 3 | 104 115 | (-) 67368 | -0.009578 |
| 3 1 2 1 | 26 5 1 3 | 106 115 | (-) 67370 | -0.008695 |
| 3 1 2 1 | 29 5 1 3 | 109 115 | (+) 67373 | -0.005548 |
| 3 1 2 1 | 30 5 1 3 | 110 115 | (+) 67374 | -0.007486 |
| 3 1 2 1 | 30 5 1 3 | 110 115 | (-) 67374 | 0.011390 |
| 3 1 2 1 | 3 6 1 3 | 83 116 | (-) 67489 | 0.006394 |
| 2 1 3 1 | 18 23 1 2 | 129 78 | (-) 62139 | -0.006913 |
| 2 1 3 1 | 22 23 1 2 | 133 78 | (-) 62143 | 0.007199 |
| 2 1 3 1 | 1 5 1 3 | 112 115 | (+) 67376 | 0.006545 |
| 2 1 3 1 | 2 5 1 3 | 113 115 | (-) 67377 | -0.006848 |
| 2 1 3 1 | 6 5 1 3 | 117 115 | (-) 67381 | -0.008397 |
| 2 1 3 1 | 11 6 1 3 | 122 116 | (-) 67528 | -0.019056 |
| 2 1 3 1 | 12 6 1 3 | 123 116 | (-) 67529 | 0.014678 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | (-) 67530 | 0.027393 |
| 2 1 3 1 | 15 6 1 3 | 126 116 | (-) 67532 | -0.020939 |
| 2 1 3 1 | 17 6 1 3 | 128 116 | (-) 67534 | 0.015355 |
| 2 1 3 1 | 19 6 1 3 | 130 116 | (-) 67536 | 0.011288 |
| 2 1 3 1 | 20 6 1 3 | 131 116 | (-) 67537 | -0.007790 |
| 2 1 3 1 | 21 6 1 3 | 132 116 | (-) 67538 | -0.008406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.005542
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -122.3351556945174394
Iter. 1: Coupled cluster CCSD energy : -122.3406646713643227
Iter. 2: Coupled cluster CCSD energy : -122.3453254433909052
Iter. 3: Coupled cluster CCSD energy : -122.3450334198339959
Iter. 4: Coupled cluster CCSD energy : -122.3449036299123804
Iter. 5: Coupled cluster CCSD energy : -122.3449121241434341
Iter. 6: Coupled cluster CCSD energy : -122.3449124847822418
Iter. 7: Coupled cluster CCSD energy : -122.3449119767406188
Iter. 8: Coupled cluster CCSD energy : -122.3449119214383671
Iter. 9: Coupled cluster CCSD energy : -122.3449119552411872
Iter. 10: Coupled cluster CCSD energy : -122.3449119598864598
CCSD energy converged to within 0.10D-07 is -122.344911959886
Final 2-norm of the CC vector function: 4.97571093D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.3351556945
Total CCSD energy: -122.3449119599
+--------------------------------------------+
! 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: 118745
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 0.2586188217 7.0373761201
2 0.3305528063 8.9947994150
3 0.4771371991 12.9835636469
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.086293138227575
@@ 1 2 -122.014359153545797
@@ 1 3 -121.867774760737007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1881 %
Double Excitation Contribution : 3.8119 %
||T1||/||T2|| : 5.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.967300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.081962 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.074305 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.074409 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060490 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.042790 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.051694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9374 %
Double Excitation Contribution : 4.0626 %
||T1||/||T2|| : 4.8595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.079800 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.107616 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.056972 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.071872 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6072 %
Double Excitation Contribution : 4.3928 %
||T1||/||T2|| : 4.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.966360 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048939 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.104918 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.045786 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.047350 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.066988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041918
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2406275530 6.5478087949
2 0.2985510320 8.1239868369
3 0.4431321779 12.0582399477
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.104284406934070
@@ 1 2 -122.046360927927026
@@ 1 3 -121.901779782020810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.0814 % / 0.6554 %
||T1||/||T2|| : 11.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.959921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036157 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029785 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.021200 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021001 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.0480 % / 0.6279 %
||T1||/||T2|| : 12.1222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.965957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039970 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025687 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.021704 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029686 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.019735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.0684 % / 0.7511 %
||T1||/||T2|| : 11.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.964778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.045459 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033230 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.020603 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021880 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.020223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018105
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2640791065 7.1859580300
2 0.4467885793 12.1577356930
3 0.5306412676 14.4394834103
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.080832853343139
@@ 2 2 -121.898123380547744
@@ 2 3 -121.814270692287565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8595 %
Double Excitation Contribution : 5.1405 %
||T1||/||T2|| : 4.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.964716 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099333 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103490 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078151 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059440 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.061840 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.057213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3142 %
Double Excitation Contribution : 3.6858 %
||T1||/||T2|| : 5.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.969931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062229 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.039791 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.050115 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.041372 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.046554 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8093 %
Double Excitation Contribution : 6.1907 %
||T1||/||T2|| : 3.8927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.953649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.083306 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103253 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.051581 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.080248 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.078861 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.057104 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.057383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049762
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.2268063365 6.1717143639
2 0.3763617302 10.2413236421
3 0.5220392331 14.2054101442
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.118105623381297
@@ 2 2 -121.968550229696959
@@ 2 3 -121.822872726801208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3494 %
Double Excitation Contribution (+/-): 0.0524 % / 0.5983 %
||T1||/||T2|| : 12.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.909814 |
| 2 1 | 2 5 | 126 | | -0.355161 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028493 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.034116 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022265 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022031 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.020399 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1777 %
Double Excitation Contribution (+/-): 0.0669 % / 0.7554 %
||T1||/||T2|| : 10.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.371383 |
| 2 1 | 2 5 | 126 | | 0.888053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.038001 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030083 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025495 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.019827 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9429 %
Double Excitation Contribution (+/-): 0.0691 % / 0.9879 %
||T1||/||T2|| : 9.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.959441 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.032468 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.045570 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.025646 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.020899 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.024644 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020563
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2640791065 7.1859580300
2 0.4467885793 12.1577356930
3 0.5306412676 14.4394834103
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.080832853343111
@@ 3 2 -121.898123380547688
@@ 3 3 -121.814270692287437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8595 %
Double Excitation Contribution : 5.1405 %
||T1||/||T2|| : 4.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.964716 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099333 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103490 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078151 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059440 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.061840 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.057213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3142 %
Double Excitation Contribution : 3.6858 %
||T1||/||T2|| : 5.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.969931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062229 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.039791 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.050115 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.041372 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.046554 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8093 %
Double Excitation Contribution : 6.1907 %
||T1||/||T2|| : 3.8927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.953649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.083306 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103253 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.051581 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.080248 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.078861 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.057104 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.057383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049762
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.2268063365 6.1717143639
2 0.3763617302 10.2413236421
3 0.5220392331 14.2054101442
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.118105623381297
@@ 3 2 -121.968550229696916
@@ 3 3 -121.822872726801094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3494 %
Double Excitation Contribution (+/-): 0.0524 % / 0.5983 %
||T1||/||T2|| : 12.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.909814 |
| 3 1 | 2 5 | 126 | | -0.355161 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028493 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.034116 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022265 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022031 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.020399 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1777 %
Double Excitation Contribution (+/-): 0.0669 % / 0.7554 %
||T1||/||T2|| : 10.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.371383 |
| 3 1 | 2 5 | 126 | | 0.888053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.038001 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030083 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025495 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.019827 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9429 %
Double Excitation Contribution (+/-): 0.0691 % / 0.9879 %
||T1||/||T2|| : 9.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.959441 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.032468 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.045570 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.025646 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.020899 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.024644 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020563
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4613026859 12.5526846223
2 0.6785151850 18.4633373925
3 0.8286937635 22.5499043904
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.883609274015654
@@ 4 2 -121.666396774842852
@@ 4 3 -121.516218196410122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6779 %
Double Excitation Contribution : 8.3221 %
||T1||/||T2|| : 3.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.954048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.113790 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.096302 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.096302 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.080984 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.082621 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.075671 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.074938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4599 %
Double Excitation Contribution : 95.5401 %
||T1||/||T2|| : 0.2161
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 | 112 | | -0.063363 |
| 3 2 | 1 1 | 81 | | -0.063363 |
| 4 1 | 1 5 | 65 | | -0.175553 |
| 4 1 | 3 5 | 67 | | 0.065215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.684479 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.408344 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.408345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.042237
Printed all double excitations greater than 0.195489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7487 %
Double Excitation Contribution : 95.2513 %
||T1||/||T2|| : 0.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | -0.065052 |
| 3 2 | 2 1 | 82 | | -0.065053 |
| 4 1 | 1 5 | 65 | | 0.102882 |
| 4 1 | 2 5 | 66 | | -0.045465 |
| 4 1 | 3 5 | 67 | | -0.144736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.494932 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.289412 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.289446 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.605767 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.205715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.043583
Printed all double excitations greater than 0.195194
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4533573089 12.3364799162
2 0.6539599248 17.7951547718
3 0.7782386726 21.1769515269
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.891554651012427
@@ 4 2 -121.690952035082077
@@ 4 3 -121.566673287297732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1112 %
Double Excitation Contribution (+/-): 0.0609 % / 0.8279 %
||T1||/||T2|| : 10.5598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036523 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038331 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029766 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.024443 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021175 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.025691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2727 %
Double Excitation Contribution (+/-): 0.1858 % / 96.5415 %
||T1||/||T2|| : 0.1839
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 | 112 | | -0.115988 |
| 2 3 | 2 1 | 113 | | 0.045166 |
| 3 2 | 1 1 | 81 | | 0.115988 |
| 3 2 | 2 1 | 82 | | -0.045166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.672433 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.426788 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.426788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.036181
Printed all double excitations greater than 0.196700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8678 %
Double Excitation Contribution (+/-): 0.1850 % / 90.9472 %
||T1||/||T2|| : 0.3119
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 | 112 | | 0.179569 |
| 3 2 | 1 1 | 81 | | 0.179569 |
| 4 1 | 1 5 | 65 | | 0.103051 |
| 4 1 | 2 5 | 66 | | 0.073462 |
| 4 1 | 3 5 | 67 | | 0.071813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.609826 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.609826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.059558
Printed all double excitations greater than 0.190926
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -122.3449119598864598
Iter. 1: Coupled cluster CC3 energy : -122.3535774883423954
Iter. 2: Coupled cluster CC3 energy : -122.3536481127340920
Iter. 3: Coupled cluster CC3 energy : -122.3538334138055603
Iter. 4: Coupled cluster CC3 energy : -122.3538576456363245
Iter. 5: Coupled cluster CC3 energy : -122.3538501502307696
Iter. 6: Coupled cluster CC3 energy : -122.3538503721179040
Iter. 7: Coupled cluster CC3 energy : -122.3538506669137291
Iter. 8: Coupled cluster CC3 energy : -122.3538505693800431
Iter. 9: Coupled cluster CC3 energy : -122.3538505769130325
CC3 energy converged to within 0.10D-07 is -122.353850576913
Final 2-norm of the CC vector function: 4.62847713D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.3449119599
Total CC3 energy: -122.3538505769
+--------------------------------------------+
! 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: 118745
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= 0.477137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574131828 7.0045690167
2 0.3292273180 8.9587310424
3 0.4757110210 12.9447553649
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.096437394155956
@@ 1 2 -122.024623258918623
@@ 1 3 -121.878139555929891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.963602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092184 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.079378 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079849 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067517 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043511 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4777 %
Double Excitation Contribution : 4.5223 %
||T1||/||T2|| : 4.5948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085610 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113418 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059524 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075016 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8415 %
Double Excitation Contribution : 5.1585 %
||T1||/||T2|| : 4.2878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.962328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050469 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.111787 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047964 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.048728 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.069200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045425
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= 0.475711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257413 7.004572
2 0.329227 8.958734
3 0.475711 12.944765
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.878139202356124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.963602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092184 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.079378 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079849 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067517 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043511 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4777 %
Double Excitation Contribution : 4.5223 %
||T1||/||T2|| : 4.5948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085610 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113418 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059524 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075016 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8415 %
Double Excitation Contribution : 5.1585 %
||T1||/||T2|| : 4.2878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.962328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050469 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.111787 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047964 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.048728 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.069200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045425
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= 0.329227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257478 7.006337
2 0.329272 8.959939
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.024578856221837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5324 %
Double Excitation Contribution : 4.4676 %
||T1||/||T2|| : 4.6242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.963790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091613 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.079115 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079583 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067197 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043497 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4968 %
Double Excitation Contribution : 4.5032 %
||T1||/||T2|| : 4.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085335 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113148 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059437 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074933 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042442
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257509 7.007174
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.096341649353931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5484 %
Double Excitation Contribution : 4.4516 %
||T1||/||T2|| : 4.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091348 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078990 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079447 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067037 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043489 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042197
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.443132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402485772 6.5374963412
2 0.2988071760 8.1309568702
3 0.4426962802 12.0463785700
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.113601999670564
@@ 1 2 -122.055043400934522
@@ 1 3 -121.911154296670333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1379 %
Double Excitation Contribution (+/-): 0.0988 % / 0.7633 %
||T1||/||T2|| : 10.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.960010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039609 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032326 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022273 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021945 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.0585 % / 0.7131 %
||T1||/||T2|| : 11.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043557 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027004 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023548 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030549 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0337 %
Double Excitation Contribution (+/-): 0.0821 % / 0.8842 %
||T1||/||T2|| : 10.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.964783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050557 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.035226 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.022503 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.022538 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.020606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019661
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= 0.442696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240248 6.537493
2 0.298807 8.130953
3 0.442696 12.046376
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.911154407374795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1379 %
Double Excitation Contribution (+/-): 0.0988 % / 0.7633 %
||T1||/||T2|| : 10.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.960010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039609 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032326 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022273 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021945 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2284 %
Double Excitation Contribution (+/-): 0.0585 % / 0.7131 %
||T1||/||T2|| : 11.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043557 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027004 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023548 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030549 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0337 %
Double Excitation Contribution (+/-): 0.0821 % / 0.8842 %
||T1||/||T2|| : 10.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.964783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050557 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.035226 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.022503 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.022538 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.020606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019661
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= 0.298807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240281 6.538365
2 0.298805 8.130898
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.055045570237567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1427 %
Double Excitation Contribution (+/-): 0.0981 % / 0.7592 %
||T1||/||T2|| : 10.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.960039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039461 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032213 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022230 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021917 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2319 %
Double Excitation Contribution (+/-): 0.0580 % / 0.7101 %
||T1||/||T2|| : 11.3663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043415 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026960 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023495 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030519 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017528
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240298 6.538855
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.113552079763721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1452 %
Double Excitation Contribution (+/-): 0.0978 % / 0.7569 %
||T1||/||T2|| : 10.7700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.960057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039377 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032154 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022210 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021898 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018491
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.530641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629426502 7.1550334810
2 0.4456276102 12.1261441166
3 0.5289378437 14.3931308880
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.090907926668535
@@ 2 2 -121.908222966679105
@@ 2 3 -121.824912733217971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1055 %
Double Excitation Contribution : 5.8945 %
||T1||/||T2|| : 3.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.960633 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110420 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109965 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082791 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.064038 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063528 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7775 %
Double Excitation Contribution : 4.2225 %
||T1||/||T2|| : 4.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.967195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042177 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058588 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3806 %
Double Excitation Contribution : 7.6194 %
||T1||/||T2|| : 3.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.945781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094933 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.122323 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.058176 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.091043 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.085194 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.061216 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.058887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055207
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= 0.528938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262943 7.155045
2 0.445628 12.126164
3 0.528939 14.393161
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.824911640750415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1055 %
Double Excitation Contribution : 5.8945 %
||T1||/||T2|| : 3.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.960634 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110420 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109965 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082791 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.064038 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063528 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7775 %
Double Excitation Contribution : 4.2225 %
||T1||/||T2|| : 4.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.967195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042177 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058588 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3806 %
Double Excitation Contribution : 7.6194 %
||T1||/||T2|| : 3.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.945781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094932 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.122323 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.058176 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.091043 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.085194 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.061216 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.058887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055207
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= 0.445628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262973 7.155860
2 0.445671 12.127328
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.908179459700321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1264 %
Double Excitation Contribution : 5.8736 %
||T1||/||T2|| : 4.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.960748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110077 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109778 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082657 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.063921 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063501 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7914 %
Double Excitation Contribution : 4.2086 %
||T1||/||T2|| : 4.7708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.967270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066352 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042136 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051737 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042100 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058213 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041030
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263037 7.157602
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.090813524914921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1682 %
Double Excitation Contribution : 5.8318 %
||T1||/||T2|| : 4.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.960982 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109388 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109423 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082391 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.063678 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063455 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.522039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269341759 6.1751930515
2 0.3761897503 10.2366438324
3 0.5212627374 14.1842806230
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.126916400986218
@@ 2 2 -121.977660826569888
@@ 2 3 -121.832587839467976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.0626 % / 0.6841 %
||T1||/||T2|| : 11.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.910158 |
| 2 1 | 2 5 | 126 | | -0.352738 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031643 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036354 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023729 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023653 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.021007 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0377 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8825 %
||T1||/||T2|| : 10.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.368602 |
| 2 1 | 2 5 | 126 | | 0.888365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.0827 % / 1.1695 %
||T1||/||T2|| : 8.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.958577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.035064 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049524 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027101 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025573 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.024508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
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= 0.521263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226934 6.175188
2 0.376190 10.236640
3 0.521263 14.184278
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.832587954031922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.0626 % / 0.6841 %
||T1||/||T2|| : 11.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.910159 |
| 2 1 | 2 5 | 126 | | -0.352738 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031643 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036354 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023729 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023653 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.021007 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0377 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8825 %
||T1||/||T2|| : 10.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.368600 |
| 2 1 | 2 5 | 126 | | 0.888365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.0827 % / 1.1695 %
||T1||/||T2|| : 8.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.958577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.035064 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049524 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027101 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025573 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.024508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
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= 0.376190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226953 6.175701
2 0.376228 10.237687
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.977622487093043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2570 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6809 %
||T1||/||T2|| : 11.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.910200 |
| 2 1 | 2 5 | 126 | | -0.352723 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031512 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036263 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023675 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023603 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.020997 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0437 %
Double Excitation Contribution (+/-): 0.0792 % / 0.8771 %
||T1||/||T2|| : 10.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.368542 |
| 2 1 | 2 5 | 126 | | 0.888443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042545 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031796 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027216 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021601 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019558
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226975 6.176305
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.126875524191917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2608 %
Double Excitation Contribution (+/-): 0.0617 % / 0.6775 %
||T1||/||T2|| : 11.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.910262 |
| 2 1 | 2 5 | 126 | | -0.352674 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031368 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036168 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023614 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023543 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.020983 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017195
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.530641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629426502 7.1550334810
2 0.4456276102 12.1261441166
3 0.5289378437 14.3931308880
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.090907926668464
@@ 3 2 -121.908222966678991
@@ 3 3 -121.824912733217985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1055 %
Double Excitation Contribution : 5.8945 %
||T1||/||T2|| : 3.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.960633 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110420 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109965 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082791 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.064038 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063528 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7775 %
Double Excitation Contribution : 4.2225 %
||T1||/||T2|| : 4.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.967195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042177 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058588 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3806 %
Double Excitation Contribution : 7.6194 %
||T1||/||T2|| : 3.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.945781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094933 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.122323 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.058176 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.091043 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.085194 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.061216 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.058887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055207
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= 0.528938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262943 7.155045
2 0.445628 12.126164
3 0.528939 14.393161
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.824911640750415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1055 %
Double Excitation Contribution : 5.8945 %
||T1||/||T2|| : 3.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.960634 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110420 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109965 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082791 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.064038 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063528 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7775 %
Double Excitation Contribution : 4.2225 %
||T1||/||T2|| : 4.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.967195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042177 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058588 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3806 %
Double Excitation Contribution : 7.6194 %
||T1||/||T2|| : 3.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.945781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094932 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.122323 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.058176 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.091043 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.085194 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.061216 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.058887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055207
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= 0.445628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262973 7.155860
2 0.445671 12.127328
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.908179459700207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1264 %
Double Excitation Contribution : 5.8736 %
||T1||/||T2|| : 4.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.960748 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110077 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109778 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082657 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.063921 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063501 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7914 %
Double Excitation Contribution : 4.2086 %
||T1||/||T2|| : 4.7708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.967270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066352 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042136 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051737 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042100 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058213 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041030
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263037 7.157602
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.090813524914850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1682 %
Double Excitation Contribution : 5.8318 %
||T1||/||T2|| : 4.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.960982 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109388 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109423 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082391 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.063678 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063455 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048298
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.522039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269341759 6.1751930515
2 0.3761897503 10.2366438324
3 0.5212627374 14.1842806230
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.126916400986190
@@ 3 2 -121.977660826569746
@@ 3 3 -121.832587839468033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.0626 % / 0.6841 %
||T1||/||T2|| : 11.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.910158 |
| 3 1 | 2 5 | 126 | | -0.352738 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031643 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036354 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023729 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023653 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.021007 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0377 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8825 %
||T1||/||T2|| : 10.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.368602 |
| 3 1 | 2 5 | 126 | | 0.888365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.0827 % / 1.1695 %
||T1||/||T2|| : 8.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.958577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.035064 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049524 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027101 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025573 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.024508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
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= 0.521263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226934 6.175188
2 0.376190 10.236640
3 0.521263 14.184278
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.832587954031993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.0626 % / 0.6841 %
||T1||/||T2|| : 11.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.910159 |
| 3 1 | 2 5 | 126 | | -0.352738 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031643 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036354 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023729 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023653 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.021007 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0377 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8825 %
||T1||/||T2|| : 10.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.368600 |
| 3 1 | 2 5 | 126 | | 0.888365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.0827 % / 1.1695 %
||T1||/||T2|| : 8.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.958577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.035064 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049524 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027101 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025573 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.024508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
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= 0.376190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226953 6.175701
2 0.376228 10.237687
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.977622487092901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2570 %
Double Excitation Contribution (+/-): 0.0621 % / 0.6809 %
||T1||/||T2|| : 11.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.910200 |
| 3 1 | 2 5 | 126 | | -0.352723 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031512 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036263 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023675 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023603 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.020997 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0437 %
Double Excitation Contribution (+/-): 0.0792 % / 0.8771 %
||T1||/||T2|| : 10.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.368542 |
| 3 1 | 2 5 | 126 | | 0.888443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042545 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031796 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027216 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021601 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019558
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226975 6.176305
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.126875524191888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2608 %
Double Excitation Contribution (+/-): 0.0617 % / 0.6775 %
||T1||/||T2|| : 11.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.910262 |
| 3 1 | 2 5 | 126 | | -0.352674 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031368 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036168 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023614 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023543 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.020983 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017195
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.828694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4582825168 12.4705016419
2 0.6332052635 17.2303917075
3 0.7797638428 21.2184535190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.895568060093922
@@ 4 2 -121.720645313462370
@@ 4 3 -121.574086734130319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8947 %
Double Excitation Contribution : 11.1053 %
||T1||/||T2|| : 2.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.939249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.148098 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.117353 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.117353 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.090548 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.088262 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077398 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.076063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5609 %
Double Excitation Contribution : 94.4391 %
||T1||/||T2|| : 0.2427
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 | 112 | | -0.051591 |
| 3 2 | 1 1 | 81 | | -0.051591 |
| 4 1 | 1 5 | 65 | | -0.215499 |
| 4 1 | 3 5 | 67 | | 0.052561 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.699183 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.382539 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.382540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.047163
Printed all double excitations greater than 0.194360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7988 %
Double Excitation Contribution : 96.2012 %
||T1||/||T2|| : 0.1987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | -0.050881 |
| 3 2 | 2 1 | 82 | | -0.050883 |
| 4 1 | 1 5 | 65 | | 0.112122 |
| 4 1 | 3 5 | 67 | | -0.125062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.480057 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.328310 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.328435 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.573174 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.205957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.038981
Printed all double excitations greater than 0.196164
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= 0.779764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458331 12.471819
2 0.633881 17.248787
3 0.780507 21.238672
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= 0.780507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458330 12.471801
2 0.633871 17.248514
3 0.780496 21.238372
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.573354748374783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9441 %
Double Excitation Contribution : 11.0559 %
||T1||/||T2|| : 2.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.939513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.147415 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.117027 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.117029 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.090448 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.088165 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077386 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.076048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.188620
Printed all double excitations greater than 0.066501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5430 %
Double Excitation Contribution : 94.4570 %
||T1||/||T2|| : 0.2422
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 | 112 | | -0.051753 |
| 3 2 | 1 1 | 81 | | -0.051754 |
| 4 1 | 1 5 | 65 | | -0.214927 |
| 4 1 | 3 5 | 67 | | 0.052815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.698400 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.383281 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.383277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.047087
Printed all double excitations greater than 0.194378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8073 %
Double Excitation Contribution : 96.1927 %
||T1||/||T2|| : 0.1989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | -0.051061 |
| 3 2 | 2 1 | 82 | | -0.051066 |
| 4 1 | 1 5 | 65 | | 0.111923 |
| 4 1 | 3 5 | 67 | | -0.125348 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.480578 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.326902 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.327157 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.574251 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.205928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.039024
Printed all double excitations greater than 0.196156
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= 0.633871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458467 12.475519
2 0.635750 17.299632
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= 0.635750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458465 12.475478
2 0.635727 17.299014
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.718123484074155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0809 %
Double Excitation Contribution : 10.9191 %
||T1||/||T2|| : 2.8563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.940244 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.145553 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.116121 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.116121 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.090176 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.087883 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077328 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.076009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.188765
Printed all double excitations greater than 0.066088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4938 %
Double Excitation Contribution : 94.5062 %
||T1||/||T2|| : 0.2411
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 | 112 | | -0.052225 |
| 3 2 | 1 1 | 81 | | -0.052225 |
| 4 1 | 1 5 | 65 | | -0.213343 |
| 4 1 | 3 5 | 67 | | 0.053509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.696295 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.385297 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.385297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.046878
Printed all double excitations greater than 0.194429
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458616 12.479586
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458616 12.479583
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.895234311995978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2264 %
Double Excitation Contribution : 10.7736 %
||T1||/||T2|| : 2.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.941021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.143589 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.115144 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.115143 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.089894 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.087568 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077260 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065646
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.778239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4530897693 12.3291997931
2 0.6074947956 16.5307742893
3 0.7334626269 19.9585333444
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.900760807647984
@@ 4 2 -121.746355781286539
@@ 4 3 -121.620387950007739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9550 %
Double Excitation Contribution (+/-): 0.0735 % / 0.9715 %
||T1||/||T2|| : 9.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040906 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041017 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031785 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026390 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021793 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2361 %
Double Excitation Contribution (+/-): 0.2053 % / 97.5586 %
||T1||/||T2|| : 0.1512
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 | 112 | | -0.095930 |
| 2 3 | 2 1 | 113 | | 0.036097 |
| 3 2 | 1 1 | 81 | | 0.095930 |
| 3 2 | 2 1 | 82 | | -0.036097 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.692409 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.409960 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.409960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.029907
Printed all double excitations greater than 0.197751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2118 %
Double Excitation Contribution (+/-): 0.2070 % / 93.5812 %
||T1||/||T2|| : 0.2574
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 | 112 | | 0.138682 |
| 3 2 | 1 1 | 81 | | 0.138682 |
| 4 1 | 1 5 | 65 | | 0.116910 |
| 4 1 | 2 5 | 66 | | 0.060965 |
| 4 1 | 3 5 | 67 | | 0.064537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.616106 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.616106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.049847
Printed all double excitations greater than 0.193689
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= 0.733463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453095 12.329334
2 0.608104 16.547361
3 0.734015 19.973561
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= 0.734015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453095 12.329339
2 0.608097 16.547166
3 0.734009 19.973389
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.619842021675879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9569 %
Double Excitation Contribution (+/-): 0.0734 % / 0.9697 %
||T1||/||T2|| : 9.7401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040855 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040985 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031763 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026372 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021790 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2473 %
Double Excitation Contribution (+/-): 0.2052 % / 97.5476 %
||T1||/||T2|| : 0.1516
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 | 112 | | -0.096161 |
| 2 3 | 2 1 | 113 | | 0.036226 |
| 3 2 | 1 1 | 81 | | 0.096161 |
| 3 2 | 2 1 | 82 | | -0.036226 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.691613 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.410467 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.410467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.029982
Printed all double excitations greater than 0.197740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2343 %
Double Excitation Contribution (+/-): 0.2065 % / 93.5591 %
||T1||/||T2|| : 0.2579
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 | 112 | | 0.139093 |
| 3 2 | 1 1 | 81 | | 0.139093 |
| 4 1 | 1 5 | 65 | | 0.116759 |
| 4 1 | 2 5 | 66 | | 0.061083 |
| 4 1 | 3 5 | 67 | | 0.064618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.615972 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.615972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.049937
Printed all double excitations greater than 0.193665
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= 0.608097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453112 12.329801
2 0.609708 16.590987
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= 0.609708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453112 12.329815
2 0.609688 16.590468
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.744162077707500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9629 %
Double Excitation Contribution (+/-): 0.0729 % / 0.9642 %
||T1||/||T2|| : 9.7686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040651 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040870 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031675 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026298 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021778 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2784 %
Double Excitation Contribution (+/-): 0.2050 % / 97.5166 %
||T1||/||T2|| : 0.1527
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 | 112 | | -0.096782 |
| 2 3 | 2 1 | 113 | | 0.036618 |
| 3 2 | 1 1 | 81 | | 0.096782 |
| 3 2 | 2 1 | 82 | | -0.036618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.689580 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.411690 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.411690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.030189
Printed all double excitations greater than 0.197708
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453136 12.330457
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.900714607135384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9696 %
Double Excitation Contribution (+/-): 0.0724 % / 0.9580 %
||T1||/||T2|| : 9.8007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040436 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040749 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031582 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026218 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021762 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020301
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -121.9168410880
Total MP2 energy: -122.3335065842
Total CC2 energy: -122.3351556945
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2595179 | 7.06184 | 56957.601 | 97.51 |
| ^1A1 | 2 | 0.3335300 | 9.07581 | 73201.372 | 97.71 |
| ^1A1 | 3 | 0.4799345 | 13.05968 | 105333.438 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2401938 | 6.53600 | 52716.439 | 99.49 |
| ^3A1 | 2 | 0.2984647 | 8.12164 | 65505.439 | 99.59 |
| ^3A1 | 3 | 0.4437379 | 12.07472 | 97389.205 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2664931 | 7.25165 | 58488.484 | 96.71 |
| ^1B1 | 2 | 0.4482936 | 12.19869 | 98389.079 | 97.70 |
| ^1B1 | 3 | 0.5345981 | 14.54715 | 117330.723 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2268777 | 6.17366 | 49793.904 | 99.62 |
| ^3B1 | 2 | 0.3771552 | 10.26291 | 82775.995 | 99.52 |
| ^3B1 | 3 | 0.5246405 | 14.27620 | 115145.288 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2664931 | 7.25165 | 58488.484 | 96.71 |
| ^1B2 | 2 | 0.4482936 | 12.19869 | 98389.079 | 97.70 |
| ^1B2 | 3 | 0.5345981 | 14.54715 | 117330.723 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2268777 | 6.17366 | 49793.904 | 99.62 |
| ^3B2 | 2 | 0.3771552 | 10.26291 | 82775.995 | 99.52 |
| ^3B2 | 3 | 0.5246405 | 14.27620 | 115145.288 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4691062 | 12.76503 | 102956.915 | 96.39 |
| ^1A2 | 2 | 0.9166489 | 24.94329 | 201181.180 | 10.59 |
| ^1A2 | 3 | 0.9253758 | 25.18076 | 203096.510 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4557584 | 12.40182 | 100027.410 | 99.55 |
| ^3A2 | 2 | 0.9152494 | 24.90520 | 200874.012 | 26.66 |
| ^3A2 | 3 | 0.9254916 | 25.18391 | 203121.929 | 98.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.0756377664
2 ^1A1 -122.0016256990
3 ^1A1 -121.8552212353
1 ^3A1 -122.0949619245
2 ^3A1 -122.0366909487
3 ^3A1 -121.8914178245
1 ^1B1 -122.0686625486
2 ^1B1 -121.8868620598
3 ^1B1 -121.8005575780
1 ^3B1 -122.1082779738
2 ^3B1 -121.9580005049
3 ^3B1 -121.8105151561
1 ^1B2 -122.0686625486
2 ^1B2 -121.8868620598
3 ^1B2 -121.8005575780
1 ^3B2 -122.1082779738
2 ^3B2 -121.9580005049
3 ^3B2 -121.8105151561
1 ^1A2 -121.8660494669
2 ^1A2 -121.4185067843
3 ^1A2 -121.4097798981
1 ^3A2 -121.8793972755
2 ^3A2 -121.4199063437
3 ^3A2 -121.4096640811
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.3351556945
Total CCSD energy: -122.3449119599
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2586188 | 7.03738 | 56760.270 | 96.19 |
| ^1A1 | 2 | 0.3305528 | 8.99480 | 72547.955 | 95.94 |
| ^1A1 | 3 | 0.4771372 | 12.98356 | 104719.510 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2406276 | 6.54781 | 52811.643 | 99.26 |
| ^3A1 | 2 | 0.2985510 | 8.12399 | 65524.377 | 99.32 |
| ^3A1 | 3 | 0.4431322 | 12.05824 | 97256.270 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2640791 | 7.18596 | 57958.664 | 94.86 |
| ^1B1 | 2 | 0.4467886 | 12.15774 | 98058.758 | 96.31 |
| ^1B1 | 3 | 0.5306413 | 14.43948 | 116462.296 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2268063 | 6.17171 | 49778.237 | 99.35 |
| ^3B1 | 2 | 0.3763617 | 10.24132 | 82601.851 | 99.18 |
| ^3B1 | 3 | 0.5220392 | 14.20541 | 114574.367 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2640791 | 7.18596 | 57958.664 | 94.86 |
| ^1B2 | 2 | 0.4467886 | 12.15774 | 98058.758 | 96.31 |
| ^1B2 | 3 | 0.5306413 | 14.43948 | 116462.296 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2268063 | 6.17171 | 49778.237 | 99.35 |
| ^3B2 | 2 | 0.3763617 | 10.24132 | 82601.851 | 99.18 |
| ^3B2 | 3 | 0.5220392 | 14.20541 | 114574.367 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4613027 | 12.55268 | 101244.236 | 91.68 |
| ^1A2 | 2 | 0.6785152 | 18.46334 | 148916.869 | 4.46 |
| ^1A2 | 3 | 0.8286938 | 22.54990 | 181877.257 | 4.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4533573 | 12.33648 | 99500.427 | 99.11 |
| ^3A2 | 2 | 0.6539599 | 17.79515 | 143527.612 | 3.27 |
| ^3A2 | 3 | 0.7782387 | 21.17695 | 170803.644 | 8.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.0862931382
2 ^1A1 -122.0143591535
3 ^1A1 -121.8677747607
1 ^3A1 -122.1042844069
2 ^3A1 -122.0463609279
3 ^3A1 -121.9017797820
1 ^1B1 -122.0808328533
2 ^1B1 -121.8981233805
3 ^1B1 -121.8142706923
1 ^3B1 -122.1181056234
2 ^3B1 -121.9685502297
3 ^3B1 -121.8228727268
1 ^1B2 -122.0808328533
2 ^1B2 -121.8981233805
3 ^1B2 -121.8142706923
1 ^3B2 -122.1181056234
2 ^3B2 -121.9685502297
3 ^3B2 -121.8228727268
1 ^1A2 -121.8836092740
2 ^1A2 -121.6663967748
3 ^1A2 -121.5162181964
1 ^3A2 -121.8915546510
2 ^3A2 -121.6909520351
3 ^3A2 -121.5666732873
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.3449119599
Total CC3 energy: -122.3538505769
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2575089 | 7.00717 | 56516.676 | 95.55 |
| ^1A1 | 2 | 0.3292717 | 8.95994 | 72266.789 | 95.50 |
| ^1A1 | 3 | 0.4757114 | 12.94476 | 104406.578 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2402985 | 6.53885 | 52739.424 | 99.15 |
| ^3A1 | 2 | 0.2988050 | 8.13090 | 65580.118 | 99.23 |
| ^3A1 | 3 | 0.4426962 | 12.04638 | 97160.578 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2630371 | 7.15760 | 57729.959 | 94.17 |
| ^1B1 | 2 | 0.4456711 | 12.12733 | 97813.503 | 95.79 |
| ^1B1 | 3 | 0.5289389 | 14.39316 | 116088.677 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2269751 | 6.17631 | 49815.266 | 99.26 |
| ^3B1 | 2 | 0.3762281 | 10.23769 | 82572.521 | 99.04 |
| ^3B1 | 3 | 0.5212626 | 14.18428 | 114403.921 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2630371 | 7.15760 | 57729.959 | 94.17 |
| ^1B2 | 2 | 0.4456711 | 12.12733 | 97813.503 | 95.79 |
| ^1B2 | 3 | 0.5289389 | 14.39316 | 116088.677 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2269751 | 6.17631 | 49815.266 | 99.26 |
| ^3B2 | 2 | 0.3762281 | 10.23769 | 82572.521 | 99.04 |
| ^3B2 | 3 | 0.5212626 | 14.18428 | 114403.921 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4586163 | 12.47958 | 100654.635 | 89.23 |
| ^1A2 | 2 | 0.6357271 | 17.29901 | 139525.968 | 5.49 |
| ^1A2 | 3 | 0.7804958 | 21.23837 | 171299.033 | 3.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4531360 | 12.33046 | 99451.849 | 98.97 |
| ^3A2 | 2 | 0.6096885 | 16.59047 | 133811.157 | 2.28 |
| ^3A2 | 3 | 0.7340086 | 19.97339 | 161096.256 | 6.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.0963416494
2 ^1A1 -122.0245788562
3 ^1A1 -121.8781392024
1 ^3A1 -122.1135520798
2 ^3A1 -122.0550455702
3 ^3A1 -121.9111544074
1 ^1B1 -122.0908135249
2 ^1B1 -121.9081794597
3 ^1B1 -121.8249116408
1 ^3B1 -122.1268755242
2 ^3B1 -121.9776224871
3 ^3B1 -121.8325879540
1 ^1B2 -122.0908135249
2 ^1B2 -121.9081794597
3 ^1B2 -121.8249116408
1 ^3B2 -122.1268755242
2 ^3B2 -121.9776224871
3 ^3B2 -121.8325879540
1 ^1A2 -121.8952343120
2 ^1A2 -121.7181234841
3 ^1A2 -121.5733547484
1 ^3A2 -121.9007146071
2 ^3A2 -121.7441620777
3 ^3A2 -121.6198420217
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 72220.971 18164.710
Date and time (Linux) : Wed Jan 22 14:42:41 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 hours 3 minutes 48 seconds
Total wall time used in DALTON: 5 hours 2 minutes 47 seconds
Date and time (Linux) : Wed Jan 22 14:42:41 2020
Host name : nazare040.cluster
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