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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 15:15:08 2020
Host name : nazare081.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.60010898 Isotope 1
6 : 0.00000000 0.00000000 -0.79989102 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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: O C 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.763071 0.000000 1.000000 0.000000
IC 3.763071 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 134299.63 MHz ( 4.479754 cm-1)
@ Nuclear repulsion energy : 34.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O 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 0.00152578 0.00387814 0.01293608
Time used in DERHAM is 0.21 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 6.70 seconds
Total CPU time used in HERMIT: 7.20 seconds
Total wall time used in HERMIT: 1.83 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
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
-0.052217
Huckel EWMO eigenvalues for symmetry : 2
-0.815192 -0.207908
Huckel EWMO eigenvalues for symmetry : 3
-0.815192 -0.207908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:15:10 2020
Host name : nazare081.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.23 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -111.061047637 5.38D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.974350
@ MULPOP C -0.46; O 0.46;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.818425866 1.57D+00 -7.57D-01 5 1 1 0
Virial theorem: -V/T = 1.933861
@ MULPOP C 0.19; O -0.19;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.882025033 2.51D-01 -6.36D-02 5 1 1 0
Virial theorem: -V/T = 1.952454
@ MULPOP C -0.05; O 0.05;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.886168647 8.91D-02 -4.14D-03 5 1 1 0
Virial theorem: -V/T = 1.951226
@ MULPOP C -0.03; O 0.03;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.886618915 2.08D-02 -4.50D-04 5 1 1 0
Virial theorem: -V/T = 1.951752
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 6 -111.886654695 2.89D-03 -3.58D-05 5 1 1 0
Virial theorem: -V/T = 1.951719
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 7 -111.886655633 3.69D-04 -9.38D-07 5 1 1 0
Virial theorem: -V/T = 1.951731
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 8 -111.886655650 5.90D-05 -1.65D-08 5 1 1 0
Virial theorem: -V/T = 1.951730
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 9 -111.886655650 7.00D-06 -3.98D-10 5 1 1 0
Virial theorem: -V/T = 1.951730
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 10 -111.886655650 1.03D-06 -5.57D-12 5 1 1 0
Virial theorem: -V/T = 1.951730
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 11 -111.886655650 3.18D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -111.886655649970 3.18D-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 -20.63137259 -11.23418545 -1.73376201 -0.81767164 -0.49113585
0.19234163 0.23851525 0.39448942 0.57173539 0.72474580
0.78478342 0.83393992 1.13631538 1.36024390 1.60558580
1.77601802 1.82225897 1.93472146 2.16522784 2.20686881
2.45313870 2.82468613 3.43731573 3.74055972 4.02794197
2 B1 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283
0.99610459 1.61934006 1.88906459 2.09131242 2.31795042
2.32851241 3.19545337 3.60662812 4.04692289 4.42433253
5.23885698 5.65498798 5.70705339 6.24375519 6.37526660
7.52082113
3 B2 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283
0.99610459 1.61934006 1.88906459 2.09131242 2.31795042
2.32851241 3.19545337 3.60662812 4.04692289 4.42433253
5.23885698 5.65498798 5.70705339 6.24375519 6.37526660
7.52082113
4 A2 0.57173539 1.36024390 1.77601802 2.20686881 3.74055972
4.04222899 4.52785012 5.09581243 5.86217055 7.44823385
7.84214800 9.39739530 11.11061113 12.02680214 13.66005496
22.47519115
E(LUMO) : 0.19234163 au (symmetry 1)
- E(HOMO) : -0.49113585 au (symmetry 1)
------------------------------------------
gap : 0.68347748 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.969 1.089
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.886655649970
@ Nuclear repulsion: 34.285714285714
@ Electronic energy: -146.172369935684
@ Final gradient norm: 0.000000317973
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.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 C :s 0.0028 1.0056 -0.0263 0.0006 -0.0065 0.0036 -0.0060
2 C :s 0.0071 0.0483 0.7622 -0.4560 0.5629 -0.1095 -0.3051
3 C :s -0.0026 0.0007 -0.0600 0.0080 -0.0187 -0.2233 -0.4297
4 C :s -0.0100 -0.0373 -0.3157 0.1181 0.1557 5.1845 -6.9236
5 C :s -0.0030 -0.0177 -0.2051 0.1785 0.3201 5.4700 4.2416
6 C :pz 0.0044 0.0597 0.7330 -0.5639 -0.7610 0.0902 0.2305
7 C :pz -0.0078 -0.0517 -0.1317 0.0762 0.0872 0.4335 1.8474
8 C :pz 0.0040 -0.0024 -0.2655 0.1630 0.1188 2.9562 -8.1168
9 C :pz -0.0010 -0.0148 -0.1792 0.1512 0.0934 1.8014 -2.1901
10 C :dxx -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287
11 C :dyy -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287
12 C :dzz 0.0003 0.0014 0.0231 -0.0177 -0.0080 0.0533 0.0705
13 C :dxx 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831
14 C :dyy 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831
15 C :dzz -0.0030 -0.0167 -0.0443 0.0375 0.0234 -0.1242 -0.6282
16 C :dxx 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960
17 C :dyy 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960
18 C :dzz 0.0010 0.0036 0.0069 -0.0049 -0.0241 0.0769 -2.7488
19 C :fxxz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103
20 C :fyyz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103
21 C :fzzz 0.0002 0.0016 0.0053 -0.0032 -0.0023 -0.0185 -0.0271
22 C :fxxz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082
23 C :fyyz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082
24 C :fzzz -0.0012 -0.0049 -0.0039 0.0028 0.0050 -0.0631 0.4557
25 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149
26 C :g500 -0.0003 -0.0021 -0.0039 0.0044 0.0038 0.0171 0.0299
27 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363
28 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149
29 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363
30 C :g500 0.0002 0.0010 0.0054 -0.0046 -0.0028 0.0123 0.0075
31 O :s 1.0023 -0.0055 -0.0122 -0.0040 -0.0016 -0.0383 0.0188
32 O :s 0.0164 0.0201 0.9047 0.3247 -0.2365 -0.3254 0.1682
33 O :s 0.0008 -0.0061 -0.0295 0.0279 0.0213 0.3582 0.0350
34 O :s 0.0069 0.0369 -0.1007 0.1353 -0.0459 -1.4640 -0.6020
35 O :s -0.0097 -0.0229 -0.1974 0.1257 -0.0573 -8.9694 14.3036
36 O :pz -0.0141 -0.0204 -0.4561 0.9699 0.1307 -0.1783 0.0167
37 O :pz 0.0050 -0.0023 0.0104 0.0183 0.0060 -0.2991 -0.2690
38 O :pz 0.0008 0.0188 0.1917 -0.3134 -0.0633 2.5042 1.4364
39 O :pz 0.0042 0.0082 0.1049 -0.1008 -0.0352 1.1057 -2.4715
40 O :dxx -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041
41 O :dyy -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041
42 O :dzz 0.0002 -0.0002 0.0044 -0.0011 -0.0022 0.0120 -0.0136
43 O :dxx -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003
44 O :dyy -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003
45 O :dzz -0.0010 0.0077 0.0156 -0.0143 -0.0109 -0.0258 -0.0327
46 O :dxx 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719
47 O :dyy 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719
48 O :dzz 0.0006 -0.0012 0.0011 0.0340 0.0050 0.1125 -0.6780
52 O :fxxz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329
53 O :fyyz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329
54 O :fzzz 0.0001 -0.0029 -0.0118 0.0208 0.0069 -0.1467 -0.0504
56 O :g500 -0.0002 0.0002 0.0009 0.0001 -0.0001 0.0108 -0.0004
57 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045
59 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045
60 O :g500 0.0000 -0.0006 -0.0002 0.0012 0.0002 -0.0003 -0.0131
Orbital 8 9 10 11 12 13 14
1 C :s -0.0080 0.0000 -0.0251 0.0058 0.0022 -0.0009 -0.0000
2 C :s 0.0755 0.0000 -0.2042 0.0194 -0.5297 -0.0811 0.0000
3 C :s 1.6889 -0.0000 1.1236 0.9453 0.9164 1.9467 -0.0000
4 C :s 17.6124 0.0000 -7.5464 -2.4077 9.1792 34.2429 0.0000
5 C :s -1.6640 -0.0000 -5.7339 -0.6038 -6.4064 0.7080 -0.0000
6 C :pz 0.0458 0.0000 0.0907 -0.1987 0.5541 -0.7912 -0.0000
7 C :pz -0.9230 -0.0000 -1.5697 3.9243 -4.8140 -2.4305 -0.0000
8 C :pz 14.1928 0.0000 -3.0017 -5.4881 19.2761 34.8382 0.0000
9 C :pz -0.4736 -0.0000 -2.6814 -0.8388 1.5295 0.9061 0.0000
10 C :dxx 0.0166 -0.1993 0.0055 -0.0124 -0.0671 0.0705 -0.0850
11 C :dyy 0.0166 0.1993 0.0055 -0.0124 -0.0671 0.0705 0.0850
12 C :dzz 0.0471 0.0000 -0.0775 0.0583 -0.2021 0.0277 0.0000
13 C :dxx -0.1265 1.0217 0.4332 -0.2954 0.9225 -0.5497 0.3386
14 C :dyy -0.1265 -1.0217 0.4332 -0.2954 0.9225 -0.5497 -0.3386
15 C :dzz 0.3784 -0.0000 -0.4342 0.8828 1.7346 1.2074 -0.0000
16 C :dxx 1.3719 -0.6615 1.2027 -2.1224 3.3845 1.5534 -0.5175
17 C :dyy 1.3719 0.6615 1.2027 -2.1224 3.3845 1.5534 0.5175
18 C :dzz 2.4744 0.0000 -1.1542 -0.4206 5.8370 4.8709 0.0000
19 C :fxxz -0.0569 0.0013 0.0370 -0.0469 0.0281 -0.1281 -0.0378
20 C :fyyz -0.0569 -0.0013 0.0370 -0.0469 0.0281 -0.1281 0.0378
21 C :fzzz -0.0365 -0.0000 -0.0178 0.0280 0.0747 -0.0675 -0.0000
22 C :fxxz -0.8680 -0.0408 -0.0524 0.8063 -1.4782 -2.1457 -0.1759
23 C :fyyz -0.8680 0.0408 -0.0524 0.8063 -1.4782 -2.1457 0.1759
24 C :fzzz -0.8014 -0.0000 -0.3918 1.0347 -1.1222 -1.8380 -0.0000
25 C :g500 0.0110 -0.0959 -0.0026 0.0101 -0.0319 0.0305 -0.0401
26 C :g500 0.0220 0.0000 -0.0052 0.0202 -0.0637 0.0609 0.0000
27 C :g500 0.0167 -0.1004 0.0196 -0.0547 -0.0987 0.0081 -0.0836
28 C :g500 0.0110 0.0959 -0.0026 0.0101 -0.0319 0.0305 0.0401
29 C :g500 0.0167 0.1004 0.0196 -0.0547 -0.0987 0.0081 0.0836
30 C :g500 0.0073 0.0000 -0.0030 -0.0389 -0.0340 -0.0096 0.0000
31 O :s 0.0124 -0.0000 0.0598 0.1057 -0.0031 0.0046 0.0000
32 O :s 0.0499 0.0000 -0.1051 0.1820 0.0211 -0.0196 0.0000
33 O :s -0.1949 -0.0000 -0.0277 -2.2717 -0.6179 -0.5995 -0.0000
34 O :s -3.9103 0.0000 4.2967 -9.9530 1.0318 -10.7012 0.0000
35 O :s -18.1701 -0.0000 10.6845 25.1483 -24.9943 -34.9996 -0.0000
36 O :pz -0.2157 0.0000 -0.0689 -0.1370 -0.0219 0.4698 0.0000
37 O :pz -0.2457 -0.0000 0.3958 -0.2270 0.7536 -0.5622 -0.0000
38 O :pz 3.6832 -0.0000 -3.9678 3.9571 -4.3491 8.1841 -0.0000
39 O :pz 6.6385 0.0000 1.3668 -5.2988 3.8497 7.3034 0.0000
40 O :dxx -0.0043 -0.0015 -0.0211 -0.0463 -0.0065 0.0008 0.0415
41 O :dyy -0.0043 0.0015 -0.0211 -0.0463 -0.0065 0.0008 -0.0415
42 O :dzz -0.0031 -0.0000 -0.0361 -0.0292 0.0217 -0.0039 -0.0000
43 O :dxx -0.0172 -0.0144 -0.0315 -0.1126 -0.0382 -0.0147 -0.0929
44 O :dyy -0.0172 0.0144 -0.0315 -0.1126 -0.0382 -0.0147 0.0929
45 O :dzz -0.0610 -0.0000 0.2185 -0.5542 0.0470 -0.2560 -0.0000
46 O :dxx -0.1403 0.0259 -0.1415 -2.5147 0.0826 -0.5831 0.8602
47 O :dyy -0.1403 -0.0259 -0.1415 -2.5147 0.0826 -0.5831 -0.8602
48 O :dzz -0.7773 0.0000 -0.5160 -2.5310 1.2925 -1.3858 0.0000
49 O :fxxz -0.0038 0.0025 0.0173 -0.0078 0.0189 -0.0162 -0.0006
50 O :fyyz -0.0038 -0.0025 0.0173 -0.0078 0.0189 -0.0162 0.0006
51 O :fzzz 0.0026 -0.0000 -0.0016 0.0199 -0.0134 0.0063 -0.0000
52 O :fxxz -0.1511 -0.0110 0.3243 -0.2794 0.3897 -0.3645 -0.1313
53 O :fyyz -0.1511 0.0110 0.3243 -0.2794 0.3897 -0.3645 0.1313
54 O :fzzz -0.1139 -0.0000 0.3258 -0.2044 0.1527 -0.3474 -0.0000
55 O :g500 -0.0001 0.0007 -0.0052 -0.0187 -0.0054 -0.0008 0.0094
56 O :g500 -0.0003 0.0000 -0.0105 -0.0374 -0.0108 -0.0016 0.0000
57 O :g500 -0.0012 -0.0007 -0.0240 -0.0194 -0.0012 0.0050 0.0257
58 O :g500 -0.0001 -0.0007 -0.0052 -0.0187 -0.0054 -0.0008 -0.0094
59 O :g500 -0.0012 0.0007 -0.0240 -0.0194 -0.0012 0.0050 -0.0257
60 O :g500 -0.0066 -0.0000 -0.0134 -0.0084 0.0302 -0.0049 -0.0000
Orbital 15
1 C :s -0.1224
2 C :s -0.7805
3 C :s 6.7705
4 C :s -11.1657
5 C :s -1.0299
6 C :pz -0.3476
7 C :pz 2.0165
8 C :pz -13.9528
9 C :pz -1.4344
12 C :dzz 0.3443
13 C :dxx 0.4561
14 C :dyy 0.4561
15 C :dzz -2.8728
16 C :dxx 0.3292
17 C :dyy 0.3292
18 C :dzz -3.2717
21 C :fzzz -0.1501
22 C :fxxz 0.6148
23 C :fyyz 0.6148
24 C :fzzz -0.1474
27 C :g500 0.2110
29 C :g500 0.2110
30 C :g500 0.1495
32 O :s 0.2463
33 O :s 1.9703
34 O :s 6.0953
35 O :s 8.3682
36 O :pz -0.0509
37 O :pz -0.4225
38 O :pz 2.3890
39 O :pz 1.7700
40 O :dxx 0.0255
41 O :dyy 0.0255
42 O :dzz -0.0551
43 O :dxx 0.0826
44 O :dyy 0.0826
45 O :dzz 0.4101
46 O :dxx 1.7622
47 O :dyy 1.7622
48 O :dzz -2.0803
52 O :fxxz -0.0918
53 O :fyyz -0.0918
54 O :fzzz 0.2869
55 O :g500 0.0156
56 O :g500 0.0312
58 O :g500 0.0156
60 O :g500 -0.0509
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726
2 C :px -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977
3 C :px -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088
4 C :px -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624
5 C :dxz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505
6 C :dxz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060
7 C :dxz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290
8 C :fxxx -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
9 C :fxyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
10 C :fxzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363
11 C :fxxx -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
12 C :fxyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
13 C :fxzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099
14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636
17 O :px 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927
18 O :px -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743
19 O :px -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293
20 O :px -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734
21 O :dxz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809
22 O :dxz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025
23 O :dxz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297
24 O :fxxx 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
25 O :fxyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
26 O :fxzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320
27 O :fxxx -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
28 O :fxyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
29 O :fxzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012
30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732
Orbital 8 9 10 11
1 C :px -0.0000 0.4005 0.6469 -0.7151
2 C :px 0.0000 -0.7881 -1.2903 3.4909
3 C :px 0.0000 -1.1315 11.8279 -5.7359
4 C :px 0.0000 -0.5655 -0.6954 0.3447
5 C :dxz -0.0000 -0.5491 0.6051 0.2713
6 C :dxz 0.0000 2.0770 -2.2523 0.9234
7 C :dxz 0.0000 -2.3664 1.1854 0.1886
8 C :fxxx 0.0228 -0.0080 -0.1120 -0.0076
9 C :fxyy -0.0683 -0.0080 -0.1120 -0.0076
10 C :fxzz -0.0000 -0.1406 -0.0101 0.2585
11 C :fxxx -0.2183 -0.0961 -1.3460 1.2759
12 C :fxyy 0.6550 -0.0961 -1.3460 1.2759
13 C :fxzz 0.0000 -1.3133 -1.6523 0.5548
14 C :g500 -0.0071 -0.2098 0.2315 0.0054
15 C :g500 0.0213 -0.2098 0.2315 0.0054
16 C :g500 -0.0000 -0.3665 0.2217 0.0178
17 O :px 0.0000 -0.5187 0.1443 0.2078
18 O :px -0.0000 -2.1124 2.1304 3.3891
19 O :px 0.0000 11.9455 -8.1687 -13.8788
20 O :px -0.0000 1.1028 -1.0745 0.6650
21 O :dxz -0.0000 -0.0057 0.0320 0.0311
22 O :dxz -0.0000 -0.3571 -0.1006 0.2657
23 O :dxz 0.0000 -0.4752 1.4406 2.0784
24 O :fxxx -0.0014 -0.0386 0.0285 0.0509
25 O :fxyy 0.0043 -0.0386 0.0285 0.0509
26 O :fxzz -0.0000 -0.0021 0.0221 -0.0059
27 O :fxxx 0.0063 -1.0200 0.9150 1.4805
28 O :fxyy -0.0190 -1.0200 0.9150 1.4805
29 O :fxzz -0.0000 -1.0958 0.7260 1.1038
30 O :g500 -0.0019 -0.0148 0.0131 -0.0022
31 O :g500 0.0056 -0.0148 0.0131 -0.0022
32 O :g500 -0.0000 -0.0095 0.0466 0.0560
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726
2 C :py -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977
3 C :py -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088
4 C :py -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624
5 C :dyz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505
6 C :dyz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060
7 C :dyz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290
8 C :fxxy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
9 C :fyyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
10 C :fyzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363
11 C :fxxy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
12 C :fyyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
13 C :fyzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099
14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636
17 O :py 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927
18 O :py -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743
19 O :py -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293
20 O :py -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734
21 O :dyz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809
22 O :dyz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025
23 O :dyz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297
24 O :fxxy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
25 O :fyyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
26 O :fyzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320
27 O :fxxy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
28 O :fyyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
29 O :fyzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012
30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732
Orbital 8 9 10 11
1 C :py -0.0000 0.4005 0.6469 -0.7151
2 C :py 0.0000 -0.7881 -1.2903 3.4909
3 C :py 0.0000 -1.1315 11.8279 -5.7359
4 C :py 0.0000 -0.5655 -0.6954 0.3447
5 C :dyz -0.0000 -0.5491 0.6051 0.2713
6 C :dyz 0.0000 2.0770 -2.2523 0.9234
7 C :dyz 0.0000 -2.3664 1.1854 0.1886
8 C :fxxy -0.0683 -0.0080 -0.1120 -0.0076
9 C :fyyy 0.0228 -0.0080 -0.1120 -0.0076
10 C :fyzz 0.0000 -0.1406 -0.0101 0.2585
11 C :fxxy 0.6550 -0.0961 -1.3460 1.2759
12 C :fyyy -0.2183 -0.0961 -1.3460 1.2759
13 C :fyzz 0.0000 -1.3133 -1.6523 0.5548
14 C :g500 0.0213 -0.2098 0.2315 0.0054
15 C :g500 -0.0071 -0.2098 0.2315 0.0054
16 C :g500 -0.0000 -0.3665 0.2217 0.0178
17 O :py 0.0000 -0.5187 0.1443 0.2078
18 O :py -0.0000 -2.1124 2.1304 3.3891
19 O :py -0.0000 11.9455 -8.1687 -13.8788
20 O :py -0.0000 1.1028 -1.0745 0.6650
21 O :dyz -0.0000 -0.0057 0.0320 0.0311
22 O :dyz 0.0000 -0.3571 -0.1006 0.2657
23 O :dyz 0.0000 -0.4752 1.4406 2.0784
24 O :fxxy 0.0043 -0.0386 0.0285 0.0509
25 O :fyyy -0.0014 -0.0386 0.0285 0.0509
26 O :fyzz -0.0000 -0.0021 0.0221 -0.0059
27 O :fxxy -0.0190 -1.0200 0.9150 1.4805
28 O :fyyy 0.0063 -1.0200 0.9150 1.4805
29 O :fyzz -0.0000 -1.0958 0.7260 1.1038
30 O :g500 0.0056 -0.0148 0.0131 -0.0022
31 O :g500 -0.0019 -0.0148 0.0131 -0.0022
32 O :g500 -0.0000 -0.0095 0.0466 0.0560
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3986 -0.1700 1.1519 0.3488 -2.3806 1.1752 -0.5800
2 C :dxy -2.0434 0.6772 -7.0975 -3.1623 10.7786 -7.1165 0.6372
3 C :dxy 1.3230 -1.0351 0.9228 -0.5693 -1.0643 -0.0481 -0.4210
4 C :fxyz -0.0026 -0.0756 -0.0781 -0.1078 -0.1210 -0.4453 -0.1158
5 C :fxyz 0.0817 -0.3518 0.0658 -2.2360 0.0817 -0.9767 -1.3340
6 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560
7 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560
8 C :g500 0.2008 -0.1673 0.5752 -0.0382 -1.2259 0.2781 -0.4271
9 O :dxy 0.0030 0.0831 0.0214 0.0236 -0.0001 0.0466 0.0917
10 O :dxy 0.0287 -0.1859 -0.1224 -0.0185 -0.4185 -0.6261 0.3231
11 O :dxy -0.0517 1.7205 0.6034 2.4981 0.3254 2.1554 1.4669
12 O :fxyz -0.0051 -0.0012 -0.0093 0.0108 0.0279 -0.0003 0.0665
13 O :fxyz 0.0220 -0.2626 -0.0579 -0.6832 -0.2631 -1.5000 -1.8093
14 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699
15 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699
16 O :g500 0.0014 0.0514 0.0346 0.0864 0.0033 0.1532 0.1190
Orbital 8 9 10
1 C :dxy -0.0000 -0.0545 -0.3621
2 C :dxy 0.0000 1.4144 8.2726
3 C :dxy -0.0000 0.2837 -0.4311
4 C :fxyz -0.0000 -0.1449 0.1500
5 C :fxyz -0.0000 1.2948 0.2533
6 C :g500 -0.2874 -0.1770 -0.9709
7 C :g500 0.2874 -0.1770 -0.9709
8 C :g500 -0.0000 0.9304 -0.8024
9 O :dxy -0.0000 -0.1242 -0.0174
10 O :dxy 0.0000 -0.2292 -0.0616
11 O :dxy 0.0000 -1.2060 -0.3435
12 O :fxyz 0.0000 0.1085 -0.0477
13 O :fxyz -0.0000 0.5889 0.2760
14 O :g500 -0.0056 -0.0854 -0.0248
15 O :g500 0.0056 -0.0854 -0.0248
16 O :g500 -0.0000 -0.2014 0.0162
Total CPU time used in SIRIUS : 3.12 seconds
Total wall time used in SIRIUS : 1.13 seconds
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6314
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2342
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -112.2240930782024719
Iter. 1: Coupled cluster CC2 energy : -112.2240598930517024
Iter. 2: Coupled cluster CC2 energy : -112.2255096781486685
Iter. 3: Coupled cluster CC2 energy : -112.2256485515975015
Iter. 4: Coupled cluster CC2 energy : -112.2256082524150571
Iter. 5: Coupled cluster CC2 energy : -112.2256090939765869
Iter. 6: Coupled cluster CC2 energy : -112.2256100053567991
Iter. 7: Coupled cluster CC2 energy : -112.2256099896185049
Iter. 8: Coupled cluster CC2 energy : -112.2256099514032854
Iter. 9: Coupled cluster CC2 energy : -112.2256099538424792
CC2 energy converged to within 0.10D-07 is -112.225609953842
Final 2-norm of the CC vector function: 2.76793002D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8866556500
Total MP2 energy: -112.2240930782
Total CC2 energy: -112.2256099538
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4402959167 11.9810613548
2 0.4868167886 13.2469586750
3 0.6264895096 17.0476467483
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.785314037164099
@@ 1 2 -111.738793165222631
@@ 1 3 -111.599120444275769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7126 %
Double Excitation Contribution : 3.2874 %
||T1||/||T2|| : 5.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.974228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062984 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.074841 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.051994 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.055736 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | -0.037332 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.055736 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | -0.037332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5253 %
Double Excitation Contribution : 2.4747 %
||T1||/||T2|| : 6.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.973549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.043968 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088341 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.048260 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.035320 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.035320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4775 %
Double Excitation Contribution : 3.5225 %
||T1||/||T2|| : 5.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.966490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.051641 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.086961 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.061302 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.055684 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.055684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037537
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4101113632 11.1596978732
2 0.4500997677 12.2478377114
3 0.6102104804 16.6046718302
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.815498590630355
@@ 1 2 -111.775510186155074
@@ 1 3 -111.615399473475804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3639 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4788 %
||T1||/||T2|| : 12.4986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.819437 |
| 1 1 | 2 3 | 112 | | 0.537312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.019447 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.021879 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.021045 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.021045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2241 %
Double Excitation Contribution (+/-): 0.1619 % / 0.6140 %
||T1||/||T2|| : 11.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.530772 |
| 1 1 | 2 3 | 112 | | 0.809661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041971 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.023875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9771 %
Double Excitation Contribution (+/-): 0.2453 % / 0.7777 %
||T1||/||T2|| : 9.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.953608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030210 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032710 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.023191 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.026755 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.026755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4204190379 11.4401839707
2 0.5513482526 15.0029491346
3 0.6630269763 18.0418817950
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.805190915895864
@@ 2 2 -111.674261701258203
@@ 2 3 -111.562582977494657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5470 %
Double Excitation Contribution : 3.4530 %
||T1||/||T2|| : 5.2877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.965793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068532 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091618 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.059372 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.041433 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.041979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4341 %
Double Excitation Contribution : 2.5659 %
||T1||/||T2|| : 6.1622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.950719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054344 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.040815 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.034435 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.034135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5128 %
Double Excitation Contribution : 4.4872 %
||T1||/||T2|| : 4.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.918390 |
| 2 1 | 2 2 | 33 | | 0.225825 |
| 2 1 | 3 2 | 34 | | -0.215001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.057921 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.052867 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060212 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061485 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.062271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3646173652 9.9217432150
2 0.4989258541 13.5764631078
3 0.6412439932 17.4491366720
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.860992588609250
@@ 2 2 -111.726684099758913
@@ 2 3 -111.584365960616879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1130 % / 0.4325 %
||T1||/||T2|| : 13.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.844247 |
| 2 1 | 2 3 | 64 | | 0.452018 |
| 2 1 | 3 3 | 65 | | -0.267705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017005 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025482 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.019630 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.016459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2366 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5952 %
||T1||/||T2|| : 11.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.499881 |
| 2 1 | 2 3 | 64 | | 0.819232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021229 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.017610 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022523 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5662 %
Double Excitation Contribution (+/-): 0.4372 % / 0.9966 %
||T1||/||T2|| : 8.2912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.854117 |
| 2 1 | 2 2 | 33 | | 0.402011 |
| 2 1 | 3 2 | 34 | | -0.264337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.026113 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027166 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.026811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4204190379 11.4401839707
2 0.5513482526 15.0029491346
3 0.6630269763 18.0418817950
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.805190915895921
@@ 3 2 -111.674261701258217
@@ 3 3 -111.562582977494699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5470 %
Double Excitation Contribution : 3.4530 %
||T1||/||T2|| : 5.2877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.965793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068532 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091618 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.059372 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.041979 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.041433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4341 %
Double Excitation Contribution : 2.5659 %
||T1||/||T2|| : 6.1622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.950719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.040815 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054344 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.034435 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.034135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5128 %
Double Excitation Contribution : 4.4872 %
||T1||/||T2|| : 4.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.918390 |
| 3 1 | 2 2 | 33 | | 0.225825 |
| 3 1 | 3 2 | 34 | | -0.215001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.057921 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061485 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.062271 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.052867 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3646173652 9.9217432150
2 0.4989258541 13.5764631077
3 0.6412439932 17.4491366720
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.860992588609236
@@ 3 2 -111.726684099759041
@@ 3 3 -111.584365960616864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1130 % / 0.4325 %
||T1||/||T2|| : 13.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.844247 |
| 3 1 | 2 3 | 64 | | 0.452018 |
| 3 1 | 3 3 | 65 | | -0.267705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017005 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025482 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.019630 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.016459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2366 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5952 %
||T1||/||T2|| : 11.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.499881 |
| 3 1 | 2 3 | 64 | | 0.819232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021229 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.017610 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022523 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5662 %
Double Excitation Contribution (+/-): 0.4372 % / 0.9966 %
||T1||/||T2|| : 8.2912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.854117 |
| 3 1 | 2 2 | 33 | | 0.402011 |
| 3 1 | 3 2 | 34 | | -0.264337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.026113 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.026811 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.027166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7245929293 19.7171765948
2 0.7554058073 20.5556376574
3 0.7580220199 20.6268284234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.501017024548801
@@ 4 2 -111.470204146523187
@@ 4 3 -111.467587933930233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7883 %
Double Excitation Contribution : 3.2117 %
||T1||/||T2|| : 5.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.050819 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.058631 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.064087 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.041249 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.054199 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.035844 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | -0.035844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.613189 |
| 2 3 | 2 1 | 81 | | -0.264547 |
| 3 2 | 1 1 | 49 | | 0.613189 |
| 3 2 | 2 1 | 50 | | 0.264547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.008648 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.007961 |
| 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.007085 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008029 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.008648 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.007961 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.013297 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010376 |
| 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.007085 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.013297 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.008029 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010376 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007793 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010722 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.009547 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013954 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010207 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.008610 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007793 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010722 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.013954 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010207 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.008610 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007793 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.013954 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010207 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.008610 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010722 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.009547 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007793 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.013954 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010207 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.008610 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010722 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009838 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.030374 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.010876 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008538 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010254 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.020500 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.015086 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.007310 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.008238 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009838 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.030374 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.010876 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.008538 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.010254 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.020500 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.015086 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.007310 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.008238 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008538 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.022447 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.017871 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.009300 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011586 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016339 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007748 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.030251 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031488 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.011764 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.007261 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.015555 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.009648 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.012099 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.022447 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.017871 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.009300 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.011586 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.016339 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.007748 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.030251 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028795 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.011967 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.013036 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008538 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.030251 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028795 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.011967 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.013036 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.007825 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010189 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.030251 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031488 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.011764 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.007261 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.015555 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.007825 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010189 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.009648 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.012099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.007061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4950 %
Double Excitation Contribution : 3.5050 %
||T1||/||T2|| : 5.2469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.622797 |
| 2 3 | 2 1 | 81 | | 0.243593 |
| 3 2 | 1 1 | 49 | | 0.622797 |
| 3 2 | 2 1 | 50 | | 0.243593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.010448 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007537 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009687 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.008175 |
| 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.007919 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.008576 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 329 | -0.007537 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.010370 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.010223 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009687 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | 0.010223 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | 0.008175 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.029745 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.023681 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.016803 |
| 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | -0.007919 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.023681 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.013138 |
| 3 2 1 1 | 3 2 3 3 | 65 64 | 10397 | 0.008936 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | 0.008576 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.016803 |
| 3 2 1 1 | 2 3 3 3 | 64 65 | 10560 | 0.008936 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007859 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010835 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.010104 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014469 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010053 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.008719 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.009789 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.007992 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.007992 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009789 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | -0.010104 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.007859 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.014469 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.010053 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | -0.008719 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.010835 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009859 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.010084 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010102 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.031327 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011163 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008642 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010548 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.021021 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.015391 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.007490 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.008367 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.010102 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.031327 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011163 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008642 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010548 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.021021 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.015391 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | -0.007490 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.008367 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.023161 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.018374 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.009627 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011944 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016787 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | 0.007998 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035481 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.033239 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.012374 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.015969 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.009003 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.011219 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.023161 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.018374 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.009627 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.011944 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.016787 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | 0.007998 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032321 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.029160 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.011923 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.007699 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.013132 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032321 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029160 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.011923 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.007699 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.013132 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.007674 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010196 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035481 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.033239 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | 0.012374 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.015969 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.007674 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.010196 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.009003 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.011219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.007489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6982531287 19.0004341606
2 0.7446046257 20.2617225532
3 0.7552841691 20.5523277126
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.527356825153220
@@ 4 2 -111.481005328187649
@@ 4 3 -111.470325784760519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3612 %
Double Excitation Contribution (+/-): 0.1483 % / 0.4906 %
||T1||/||T2|| : 12.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.250607 |
| 3 2 | 1 1 | 49 | | -0.250607 |
| 4 1 | 1 3 | 33 | | 0.893091 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.019040 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.025533 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.018907 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.016376 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.016376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0438 %
Double Excitation Contribution (+/-): 0.2483 % / 0.7079 %
||T1||/||T2|| : 10.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.532143 |
| 2 3 | 2 1 | 81 | | 0.273727 |
| 3 2 | 1 1 | 49 | | 0.532143 |
| 3 2 | 2 1 | 50 | | 0.273727 |
| 4 1 | 1 3 | 33 | | 0.436465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.007780 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005449 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.007780 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005449 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004106 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004600 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010143 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008003 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.007593 |
| 1 2 3 1 | 40 5 1 3 | 149 67 | (+) 10973 | 0.004417 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010143 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008003 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.007593 |
| 3 1 1 2 | 5 1 3 1 | 67 94 | (+) 15319 | 0.004417 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004600 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004106 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.009826 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.013163 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.005923 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.009602 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.005780 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004042 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004177 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.008426 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.012814 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004442 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004414 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.003925 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004095 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.006745 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.008868 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004349 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006484 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004042 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004177 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008426 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.012814 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004442 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004414 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.003925 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004095 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.006745 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008868 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004349 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006484 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.007395 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007174 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.008799 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.009429 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006532 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007534 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.004944 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.004864 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005983 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.006921 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012317 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013516 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005145 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006731 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.004717 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.005761 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.008799 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.009429 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006532 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007534 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.004944 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.004864 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005983 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.006921 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010944 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011759 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.004929 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005520 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.007395 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007174 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010944 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010577 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011759 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.006062 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.004929 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.005247 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005520 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.003970 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005182 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012317 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013516 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005145 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006731 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.003970 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005182 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010577 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.004717 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.005761 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006062 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.005247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.003911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8524 %
Double Excitation Contribution (+/-): 0.3190 % / 0.8286 %
||T1||/||T2|| : 9.2810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.619111 |
| 2 3 | 2 1 | 81 | | 0.267523 |
| 3 2 | 1 1 | 49 | | -0.619111 |
| 3 2 | 2 1 | 50 | | -0.267523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005188 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004852 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.004308 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.005132 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005174 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004852 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.005174 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.005397 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.012712 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010938 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.007496 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010938 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.006207 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.004308 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.007496 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.004856 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004856 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004856 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004856 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | -0.004974 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | 0.004974 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004789 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004965 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.004487 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010511 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.015325 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005923 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005489 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.004310 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.005296 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005176 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.008028 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.010345 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.005774 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007614 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004789 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004965 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.004487 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.010511 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.015325 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005923 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005489 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.004310 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005296 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005176 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008028 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.010345 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005774 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007614 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | 0.004310 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.010542 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.011328 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007836 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009019 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.004333 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.004693 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.005909 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.005846 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.007152 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008246 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.016849 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016567 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.006273 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007990 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.004685 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.005713 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.010542 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.011328 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.007836 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.009019 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.004333 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.004693 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.005909 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.005846 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.007152 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008246 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013686 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013857 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005702 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.006440 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.004310 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.013686 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013258 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013857 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.007644 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.005702 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006306 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006440 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.005555 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.016849 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016567 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.006273 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007990 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005555 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013258 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.004685 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.005713 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.007644 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.006306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.004285
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.2256099538424792
Iter. 1: Coupled cluster CCSD energy : -112.2287432722017968
Iter. 2: Coupled cluster CCSD energy : -112.2332455646908613
Iter. 3: Coupled cluster CCSD energy : -112.2331808344040240
Iter. 4: Coupled cluster CCSD energy : -112.2331505892831842
Iter. 5: Coupled cluster CCSD energy : -112.2331578639455643
Iter. 6: Coupled cluster CCSD energy : -112.2331567500413882
Iter. 7: Coupled cluster CCSD energy : -112.2331566916148944
Iter. 8: Coupled cluster CCSD energy : -112.2331566918557542
CCSD energy converged to within 0.10D-07 is -112.233156691856
Final 2-norm of the CC vector function: 2.66718750D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.2256099538
Total CCSD energy: -112.2331566919
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4391693633 11.9504062783
2 0.4835319834 13.1575745791
3 0.6251440316 17.0110344302
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.793987328543466
@@ 1 2 -111.749624708417798
@@ 1 3 -111.608012660263910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6006 %
Double Excitation Contribution : 4.3994 %
||T1||/||T2|| : 4.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.968116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063002 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086802 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.066563 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.061298 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.061298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2260 %
Double Excitation Contribution : 3.7740 %
||T1||/||T2|| : 5.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055639 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.104801 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.077089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3232 %
Double Excitation Contribution : 4.6768 %
||T1||/||T2|| : 4.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.959143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053684 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.098322 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.075614 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.061299 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.061299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195267
Printed all double excitations greater than 0.043252
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4095445324 11.1442736224
2 0.4491073491 12.2208326289
3 0.6095039992 16.5854474994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.823612159450263
@@ 1 2 -111.784049342718802
@@ 1 3 -111.623652692668770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1700 %
Double Excitation Contribution (+/-): 0.1543 % / 0.6757 %
||T1||/||T2|| : 10.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.823102 |
| 1 1 | 2 3 | 112 | | 0.529607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021339 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.025473 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024368 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9983 %
Double Excitation Contribution (+/-): 0.1413 % / 0.8604 %
||T1||/||T2|| : 9.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.522323 |
| 1 1 | 2 3 | 112 | | 0.812409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.047135 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.029308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7460 %
Double Excitation Contribution (+/-): 0.2168 % / 1.0372 %
||T1||/||T2|| : 8.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.951313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030926 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.037985 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.029415 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.029913 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.029913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022396
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4173139603 11.3556905098
2 0.5497970198 14.9607379429
3 0.6694660513 18.2170979369
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.815842731558590
@@ 2 2 -111.683359672067652
@@ 2 3 -111.563690640575317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1711 %
Double Excitation Contribution : 4.8289 %
||T1||/||T2|| : 4.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.957689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073100 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.106461 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.078442 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.046193 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.047587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4393 %
Double Excitation Contribution : 3.5607 %
||T1||/||T2|| : 5.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.944852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.069747 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.047973 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.038342 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.038274 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.039080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3052 %
Double Excitation Contribution : 4.6948 %
||T1||/||T2|| : 4.5056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.904385 |
| 2 1 | 2 2 | 33 | | 0.251761 |
| 2 1 | 3 2 | 34 | | -0.233305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.049193 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.044685 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.053955 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.056109 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.058097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043335
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633466900 9.8871663833
2 0.4967045367 13.5160179868
3 0.6453875125 17.5618875673
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.869810001844201
@@ 2 2 -111.736452155160620
@@ 2 3 -111.587769179342317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2304 %
Double Excitation Contribution (+/-): 0.1063 % / 0.6633 %
||T1||/||T2|| : 11.3552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.845734 |
| 2 1 | 2 3 | 64 | | 0.447335 |
| 2 1 | 3 3 | 65 | | -0.267038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021324 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032741 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.026465 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.019760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9451 %
Double Excitation Contribution (+/-): 0.1594 % / 0.8955 %
||T1||/||T2|| : 9.6848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.494246 |
| 2 1 | 2 3 | 64 | | 0.820566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024122 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020556 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.021478 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027931 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031312 |
| 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | 0.021166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5836 %
Double Excitation Contribution (+/-): 0.3462 % / 1.0703 %
||T1||/||T2|| : 8.3426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.832196 |
| 2 1 | 2 2 | 33 | | 0.430579 |
| 2 1 | 3 2 | 34 | | -0.280709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023803
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4173139603 11.3556905098
2 0.5497970198 14.9607379430
3 0.6694660513 18.2170979369
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.815842731558604
@@ 3 2 -111.683359672067454
@@ 3 3 -111.563690640575345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1711 %
Double Excitation Contribution : 4.8289 %
||T1||/||T2|| : 4.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.957689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.073100 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.106461 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.078442 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.047587 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.046193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4393 %
Double Excitation Contribution : 3.5607 %
||T1||/||T2|| : 5.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.944852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.047973 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.069747 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.038342 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.038274 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.039080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3052 %
Double Excitation Contribution : 4.6948 %
||T1||/||T2|| : 4.5056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.904385 |
| 3 1 | 2 2 | 33 | | 0.251761 |
| 3 1 | 3 2 | 34 | | -0.233305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.049193 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056109 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.058097 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.044685 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.053955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043335
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633466900 9.8871663833
2 0.4967045367 13.5160179868
3 0.6453875125 17.5618875673
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.869810001844257
@@ 3 2 -111.736452155160350
@@ 3 3 -111.587769179342359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2304 %
Double Excitation Contribution (+/-): 0.1063 % / 0.6633 %
||T1||/||T2|| : 11.3552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.845734 |
| 3 1 | 2 3 | 64 | | 0.447335 |
| 3 1 | 3 3 | 65 | | -0.267038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021324 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032741 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.026465 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.019760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9451 %
Double Excitation Contribution (+/-): 0.1594 % / 0.8955 %
||T1||/||T2|| : 9.6848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.494246 |
| 3 1 | 2 3 | 64 | | 0.820566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024122 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020556 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.021478 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027931 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031312 |
| 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | 0.021166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5836 %
Double Excitation Contribution (+/-): 0.3462 % / 1.0703 %
||T1||/||T2|| : 8.3426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.832196 |
| 3 1 | 2 2 | 33 | | 0.430579 |
| 3 1 | 3 2 | 34 | | -0.280709 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.024599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023803
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7176504303 19.5282615876
2 0.7520150127 20.4633694416
3 0.7534078800 20.5012712900
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.515506261545653
@@ 4 2 -111.481141679178435
@@ 4 3 -111.479748811837936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9720 %
Double Excitation Contribution : 6.0280 %
||T1||/||T2|| : 3.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.965570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.072694 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057554 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.057554 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.051216 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.069755 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083925 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.050429 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.193878
Printed all double excitations greater than 0.049104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3845 %
Double Excitation Contribution : 5.6155 %
||T1||/||T2|| : 4.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.605873 |
| 2 3 | 2 1 | 81 | | 0.257734 |
| 3 2 | 1 1 | 49 | | 0.605873 |
| 3 2 | 2 1 | 50 | | 0.257734 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.061319 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.065027 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.065027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1113 %
Double Excitation Contribution : 3.8887 %
||T1||/||T2|| : 4.9715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.604620 |
| 2 3 | 2 1 | 81 | | -0.271414 |
| 3 2 | 1 1 | 49 | | 0.604620 |
| 3 2 | 2 1 | 50 | | 0.271414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.008731 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.008748 |
| 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.008342 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.009805 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.008731 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.008748 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.035400 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.024960 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.014371 |
| 3 2 1 1 | 6 1 3 3 | 68 63 | 10236 | -0.008270 |
| 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.008342 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.035400 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.009805 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.024960 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.014371 |
| 3 2 1 1 | 1 6 3 3 | 63 68 | 11051 | 0.008270 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010824 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.011040 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016720 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014520 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | 0.008099 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.012781 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010824 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016720 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014520 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008099 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.012781 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016720 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014520 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.012781 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010824 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008099 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.011040 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016720 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014520 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.012781 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010824 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | 0.008099 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009009 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.033658 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.012503 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.012005 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.011715 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.024019 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017024 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.008777 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009324 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009009 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.033658 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.012503 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.012005 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.011715 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.024019 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.017024 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.008777 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.009324 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.012005 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.019017 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.015029 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.009089 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.010115 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.014371 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.026458 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030589 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.011690 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.015614 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.010178 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.014008 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.019017 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.015029 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.009089 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.010115 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.014371 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.026458 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026523 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.011239 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.012078 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.012005 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.026458 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026523 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.011239 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.012078 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.008844 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010870 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.026458 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030589 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.011690 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.015614 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.008844 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010870 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.010178 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.014008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.007888
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6948427775 18.9076337839
2 0.7402367038 20.1428653534
3 0.7479626822 20.3530999197
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.538313914361567
@@ 4 2 -111.492919988056087
@@ 4 3 -111.485194009668291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0847 %
Double Excitation Contribution (+/-): 0.1428 % / 0.7725 %
||T1||/||T2|| : 10.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.229602 |
| 3 2 | 1 1 | 49 | | -0.229602 |
| 4 1 | 1 3 | 33 | | 0.905809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.025136 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035983 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.027173 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.020260 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.020260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7758 %
Double Excitation Contribution (+/-): 0.2195 % / 1.0047 %
||T1||/||T2|| : 8.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.534305 |
| 2 3 | 2 1 | 81 | | 0.284242 |
| 3 2 | 1 1 | 49 | | 0.534305 |
| 3 2 | 2 1 | 50 | | 0.284242 |
| 4 1 | 1 3 | 33 | | 0.402458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.018251 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.012506 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.007814 |
| 3 2 1 1 | 6 1 3 3 | 68 63 | (-) 10236 | 0.004539 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.018251 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.012506 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.007814 |
| 3 2 1 1 | 1 6 3 3 | 63 68 | (-) 11051 | -0.004539 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.004486 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005050 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004825 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.013628 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.004992 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.013052 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005343 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.012393 |
| 1 2 3 1 | 42 3 1 3 | 151 65 | (-) 10647 | -0.004708 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.013628 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.013052 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.012393 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004825 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.004992 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005343 |
| 3 1 1 2 | 3 3 3 1 | 65 96 | (-) 15645 | 0.004708 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.004486 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005050 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.013012 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.017618 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.007983 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.012930 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007571 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.008924 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.014564 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005107 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005274 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.005690 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004813 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.007419 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.010656 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004897 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.007545 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008924 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.014564 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005107 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005274 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.005690 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004813 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.007419 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.010656 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004897 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007545 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.007946 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007350 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007211 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.008230 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005118 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006499 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.004862 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.006228 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.011364 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013883 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005418 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007052 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005166 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006827 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.007211 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.008230 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005118 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006499 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004862 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.006228 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.009004 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010657 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.004532 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005174 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.007946 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007350 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.009004 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008316 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010657 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.004908 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.004532 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005174 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005622 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.011364 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013883 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005418 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007052 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005622 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008316 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005166 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006827 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.004426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0957 %
Double Excitation Contribution (+/-): 0.2736 % / 1.6307 %
||T1||/||T2|| : 7.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.603414 |
| 2 3 | 2 1 | 81 | | 0.286847 |
| 3 2 | 1 1 | 49 | | -0.603414 |
| 3 2 | 2 1 | 50 | | -0.286847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.037468 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038117 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.038117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027599
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.2331566918557542
Iter. 1: Coupled cluster CC3 energy : -112.2434253246719749
Iter. 2: Coupled cluster CC3 energy : -112.2434858753781981
Iter. 3: Coupled cluster CC3 energy : -112.2436796647396449
Iter. 4: Coupled cluster CC3 energy : -112.2436991611410235
Iter. 5: Coupled cluster CC3 energy : -112.2436937793143557
Iter. 6: Coupled cluster CC3 energy : -112.2436944728339654
Iter. 7: Coupled cluster CC3 energy : -112.2436944419645499
Iter. 8: Coupled cluster CC3 energy : -112.2436944329623287
CC3 energy converged to within 0.10D-07 is -112.243694432962
Final 2-norm of the CC vector function: 9.51910564D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.2331566919
Total CC3 energy: -112.2436944330
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.625144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4367018740 11.8832624797
2 0.4815105284 13.1025679885
3 0.6227670849 16.9463544217
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.806992558922332
@@ 1 2 -111.762183904595290
@@ 1 3 -111.620927348019308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5936 %
Double Excitation Contribution : 5.4064 %
||T1||/||T2|| : 4.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.963073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074136 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096075 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069967 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.070276 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.070276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6540 %
Double Excitation Contribution : 4.3460 %
||T1||/||T2|| : 4.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060192 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112648 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.079352 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042795 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3211 %
Double Excitation Contribution : 5.6789 %
||T1||/||T2|| : 4.0754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.062474 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109506 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.079428 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.069734 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.069734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194238
Printed all double excitations greater than 0.047661
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= 0.622767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436703 11.883282
2 0.481511 13.102567
3 0.622768 16.946390
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.620926032120607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5936 %
Double Excitation Contribution : 5.4064 %
||T1||/||T2|| : 4.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.963073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074136 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096075 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069967 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.070276 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.070276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6540 %
Double Excitation Contribution : 4.3460 %
||T1||/||T2|| : 4.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.963935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060192 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112648 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.079352 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042795 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3211 %
Double Excitation Contribution : 5.6789 %
||T1||/||T2|| : 4.0754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.954486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.062474 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109506 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | -0.079428 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.069734 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.069734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194238
Printed all double excitations greater than 0.047661
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= 0.481511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436848 11.887231
2 0.481596 13.104889
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.762098599666146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6461 %
Double Excitation Contribution : 5.3539 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.963346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073434 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095511 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069808 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.069857 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.069857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194572
Printed all double excitations greater than 0.046277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6823 %
Double Excitation Contribution : 4.3177 %
||T1||/||T2|| : 4.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059924 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112191 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.079272 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042531 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041558
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436892 11.888431
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.806802616071465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6612 %
Double Excitation Contribution : 5.3388 %
||T1||/||T2|| : 4.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.963422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073233 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095343 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.069764 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.069735 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.069735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194588
Printed all double excitations greater than 0.046212
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.609504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4080947602 11.1048233132
2 0.4479632442 12.1896999488
3 0.6074667025 16.5300098362
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.835599672788462
@@ 1 2 -111.795731188801994
@@ 1 3 -111.636227730471063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9925 %
Double Excitation Contribution (+/-): 0.1920 % / 0.8155 %
||T1||/||T2|| : 9.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.828269 |
| 1 1 | 2 3 | 112 | | 0.519893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024581 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.027045 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027988 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7971 %
Double Excitation Contribution (+/-): 0.1733 % / 1.0296 %
||T1||/||T2|| : 9.0627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.500384 |
| 1 1 | 2 3 | 112 | | 0.825520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053002 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.2654 % / 1.2849 %
||T1||/||T2|| : 7.9689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.952505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036515 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.042498 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.031092 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.034085 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.034085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
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= 0.607467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408094 11.104809
2 0.447962 12.189662
3 0.607465 16.529975
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.636228999525812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9925 %
Double Excitation Contribution (+/-): 0.1920 % / 0.8155 %
||T1||/||T2|| : 9.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.828275 |
| 1 1 | 2 3 | 112 | | 0.519885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024581 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.027045 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027988 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7971 %
Double Excitation Contribution (+/-): 0.1733 % / 1.0296 %
||T1||/||T2|| : 9.0627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.500380 |
| 1 1 | 2 3 | 112 | | 0.825523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053002 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4497 %
Double Excitation Contribution (+/-): 0.2654 % / 1.2849 %
||T1||/||T2|| : 7.9689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.952506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036515 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.042498 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | -0.031092 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.034085 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.034085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024902
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= 0.447962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408201 11.107715
2 0.448034 12.191632
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.795660178355703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.1902 % / 0.8085 %
||T1||/||T2|| : 9.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.827915 |
| 1 1 | 2 3 | 112 | | 0.520553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024346 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.026957 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027810 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8078 %
Double Excitation Contribution (+/-): 0.1717 % / 1.0205 %
||T1||/||T2|| : 9.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.501737 |
| 1 1 | 2 3 | 112 | | 0.824761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.052608 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.030887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021838
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408226 11.108394
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.835468461290901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0031 %
Double Excitation Contribution (+/-): 0.1898 % / 0.8071 %
||T1||/||T2|| : 9.9653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.827934 |
| 1 1 | 2 3 | 112 | | 0.520538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024310 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.026942 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027778 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153093407 11.3011420359
2 0.5480729213 14.9138228352
3 0.6676419270 18.1674609895
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.828385092256283
@@ 2 2 -111.695621511712304
@@ 2 3 -111.576052505990390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2543 %
Double Excitation Contribution : 5.7457 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.953333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053120 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.054379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution : 4.2744 %
||T1||/||T2|| : 4.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.941992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.078895 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054752 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.044343 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042273 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7898 %
Double Excitation Contribution : 6.2102 %
||T1||/||T2|| : 3.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.896754 |
| 2 1 | 2 2 | 33 | | 0.250626 |
| 2 1 | 3 2 | 34 | | -0.232505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056124 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063360 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.068688 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193690
Printed all double excitations greater than 0.049840
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= 0.667642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415310 11.301172
2 0.548074 14.913865
3 0.667640 18.167402
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.576054680409314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2543 %
Double Excitation Contribution : 5.7457 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.953333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053120 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.054379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution : 4.2744 %
||T1||/||T2|| : 4.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.941993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.078895 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054752 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.044343 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042273 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7898 %
Double Excitation Contribution : 6.2102 %
||T1||/||T2|| : 3.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.896754 |
| 2 1 | 2 2 | 33 | | 0.250626 |
| 2 1 | 3 2 | 34 | | -0.232505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056124 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063360 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.068688 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193690
Printed all double excitations greater than 0.049840
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= 0.548074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415412 11.303926
2 0.548202 14.917345
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= 0.548202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415412 11.303924
2 0.548202 14.917343
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.695492163357628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2939 %
Double Excitation Contribution : 5.7061 %
||T1||/||T2|| : 4.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.953535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083598 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115957 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081406 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.052841 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.054110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7514 %
Double Excitation Contribution : 4.2486 %
||T1||/||T2|| : 4.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.942133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.078618 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.054537 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.044074 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042086 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041224
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415518 11.306824
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415518 11.306822
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.828176349376605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3331 %
Double Excitation Contribution : 5.6669 %
||T1||/||T2|| : 4.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.953744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083048 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115480 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081297 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.052567 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.053846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194250
Printed all double excitations greater than 0.047611
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.645388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625855111 9.8664536523
2 0.4953293676 13.4785977317
3 0.6440128108 17.5244800307
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.881108921834624
@@ 2 2 -111.748365065381421
@@ 2 3 -111.599681622164965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0946 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7796 %
||T1||/||T2|| : 10.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.846578 |
| 2 1 | 2 3 | 64 | | 0.444778 |
| 2 1 | 3 3 | 65 | | -0.266190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.1936 % / 1.0823 %
||T1||/||T2|| : 8.7966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.491079 |
| 2 1 | 2 3 | 64 | | 0.821393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.022820 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.024684 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032458 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.4699 % / 1.4000 %
||T1||/||T2|| : 7.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.831820 |
| 2 1 | 2 2 | 33 | | 0.425796 |
| 2 1 | 3 2 | 34 | | -0.281555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028975 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.027580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
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= 0.644013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362586 9.866453
2 0.495329 13.478589
3 0.644009 17.524369
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.599685720295327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0946 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7796 %
||T1||/||T2|| : 10.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.846579 |
| 2 1 | 2 3 | 64 | | 0.444775 |
| 2 1 | 3 3 | 65 | | -0.266190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.1936 % / 1.0823 %
||T1||/||T2|| : 8.7966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.491073 |
| 2 1 | 2 3 | 64 | | 0.821395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.022820 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.024684 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032458 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.4699 % / 1.4000 %
||T1||/||T2|| : 7.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.831820 |
| 2 1 | 2 2 | 33 | | 0.425796 |
| 2 1 | 3 2 | 34 | | -0.281555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028975 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.027580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
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= 0.495329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362682 9.869088
2 0.495454 13.481979
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= 0.495454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362682 9.869088
2 0.495454 13.481980
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.748240784513683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1005 %
Double Excitation Contribution (+/-): 0.1250 % / 0.7745 %
||T1||/||T2|| : 10.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.846637 |
| 2 1 | 2 3 | 64 | | 0.444772 |
| 2 1 | 3 3 | 65 | | -0.266129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024266 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035586 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027560 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.1921 % / 1.0731 %
||T1||/||T2|| : 8.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.490900 |
| 2 1 | 2 3 | 64 | | 0.821550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026409 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.022712 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.024526 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032227 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362766 9.871355
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.880928804932566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1054 %
Double Excitation Contribution (+/-): 0.1244 % / 0.7702 %
||T1||/||T2|| : 10.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.846705 |
| 2 1 | 2 3 | 64 | | 0.444739 |
| 2 1 | 3 3 | 65 | | -0.266064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024121 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035446 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027522 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153093407 11.3011420359
2 0.5480729213 14.9138228352
3 0.6676419270 18.1674609895
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.828385092256184
@@ 3 2 -111.695621511712204
@@ 3 3 -111.576052505990333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2543 %
Double Excitation Contribution : 5.7457 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.953333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054379 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution : 4.2744 %
||T1||/||T2|| : 4.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.941992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054752 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.078895 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.044343 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042273 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7898 %
Double Excitation Contribution : 6.2102 %
||T1||/||T2|| : 3.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.896754 |
| 3 1 | 2 2 | 33 | | 0.250626 |
| 3 1 | 3 2 | 34 | | -0.232505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068688 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067676 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.056124 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193690
Printed all double excitations greater than 0.049840
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= 0.667642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415310 11.301172
2 0.548074 14.913865
3 0.667640 18.167402
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.576054680409257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2543 %
Double Excitation Contribution : 5.7457 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.953333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084160 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116443 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081512 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054379 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7256 %
Double Excitation Contribution : 4.2744 %
||T1||/||T2|| : 4.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.941993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054752 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.078895 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.044343 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042273 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7898 %
Double Excitation Contribution : 6.2102 %
||T1||/||T2|| : 3.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.896754 |
| 3 1 | 2 2 | 33 | | 0.250626 |
| 3 1 | 3 2 | 34 | | -0.232505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.061645 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068688 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067676 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.056124 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193690
Printed all double excitations greater than 0.049840
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= 0.548074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415412 11.303926
2 0.548202 14.917345
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= 0.548202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415412 11.303924
2 0.548202 14.917343
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.695492163357542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2939 %
Double Excitation Contribution : 5.7061 %
||T1||/||T2|| : 4.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.953535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083598 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115957 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081406 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054110 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.052841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7514 %
Double Excitation Contribution : 4.2486 %
||T1||/||T2|| : 4.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.942133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.054537 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.078618 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.044074 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042086 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041224
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415518 11.306824
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415518 11.306822
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.828176349376506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3331 %
Double Excitation Contribution : 5.6669 %
||T1||/||T2|| : 4.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.953744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083048 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115480 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.081297 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053846 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.052567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194250
Printed all double excitations greater than 0.047611
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.645388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625855111 9.8664536523
2 0.4953293676 13.4785977317
3 0.6440128108 17.5244800307
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.881108921834624
@@ 3 2 -111.748365065381236
@@ 3 3 -111.599681622164951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0946 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7796 %
||T1||/||T2|| : 10.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.846578 |
| 3 1 | 2 3 | 64 | | 0.444778 |
| 3 1 | 3 3 | 65 | | -0.266190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.1936 % / 1.0823 %
||T1||/||T2|| : 8.7966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.491079 |
| 3 1 | 2 3 | 64 | | 0.821393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024684 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.022820 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032458 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.4699 % / 1.4000 %
||T1||/||T2|| : 7.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.831820 |
| 3 1 | 2 2 | 33 | | 0.425796 |
| 3 1 | 3 2 | 34 | | -0.281555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027580 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
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= 0.644013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362586 9.866453
2 0.495329 13.478589
3 0.644009 17.524369
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.599685720295312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0946 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7796 %
||T1||/||T2|| : 10.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.846579 |
| 3 1 | 2 3 | 64 | | 0.444775 |
| 3 1 | 3 3 | 65 | | -0.266190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024447 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035760 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027605 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.1936 % / 1.0823 %
||T1||/||T2|| : 8.7966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.491073 |
| 3 1 | 2 3 | 64 | | 0.821395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026599 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024684 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.022820 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032458 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.4699 % / 1.4000 %
||T1||/||T2|| : 7.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.831820 |
| 3 1 | 2 2 | 33 | | 0.425796 |
| 3 1 | 3 2 | 34 | | -0.281555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.028336 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027580 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
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= 0.495329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362682 9.869088
2 0.495454 13.481979
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= 0.495454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362682 9.869088
2 0.495454 13.481980
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.748240784513513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1005 %
Double Excitation Contribution (+/-): 0.1250 % / 0.7745 %
||T1||/||T2|| : 10.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.846637 |
| 3 1 | 2 3 | 64 | | 0.444772 |
| 3 1 | 3 3 | 65 | | -0.266129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024266 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035586 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027560 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.1921 % / 1.0731 %
||T1||/||T2|| : 8.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.490900 |
| 3 1 | 2 3 | 64 | | 0.821550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026409 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024526 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.022712 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032227 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362766 9.871355
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.880928804932566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1054 %
Double Excitation Contribution (+/-): 0.1244 % / 0.7702 %
||T1||/||T2|| : 10.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.846705 |
| 3 1 | 2 3 | 64 | | 0.444739 |
| 3 1 | 3 3 | 65 | | -0.266064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024121 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035446 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.027522 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018917
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.753408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7138214277 19.4240691261
2 0.7478178563 20.3491590073
3 0.7504239284 20.4200738355
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.529873005274311
@@ 4 2 -111.495876576643980
@@ 4 3 -111.493270504580806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4922 %
Double Excitation Contribution : 8.5078 %
||T1||/||T2|| : 3.2793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.948496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105278 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081596 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061509 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081596 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.066113 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061509 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076571 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087723 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5197 %
Double Excitation Contribution : 7.4803 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.598416 |
| 2 3 | 2 1 | 81 | | 0.248245 |
| 3 2 | 1 1 | 49 | | 0.598416 |
| 3 2 | 2 1 | 50 | | 0.248245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.081494 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.079445 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.079445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0362 %
Double Excitation Contribution : 4.9638 %
||T1||/||T2|| : 4.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.604097 |
| 2 3 | 2 1 | 81 | | -0.264329 |
| 3 2 | 1 1 | 49 | | 0.604097 |
| 3 2 | 2 1 | 50 | | 0.264329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.010006 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.009649 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.010351 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.009542 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.010006 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | -0.009542 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.009649 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.043142 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.030210 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.016768 |
| 3 2 1 1 | 6 1 3 3 | 68 63 | 10236 | -0.009083 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.043142 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.010351 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.030210 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.016768 |
| 3 2 1 1 | 1 6 3 3 | 63 68 | 11051 | 0.009083 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011608 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.013069 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.019153 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.016259 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.014025 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011608 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.019153 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.016259 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.014025 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.019153 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.016259 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.014025 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011608 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.013069 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.019153 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.016259 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.014025 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011608 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009712 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.042511 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.015406 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013722 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013569 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.027693 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.018842 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.009471 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009687 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009712 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.042511 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.015406 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013722 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013569 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.027693 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.018842 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.009471 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.009687 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013722 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.024103 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.018749 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010254 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011484 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016236 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.032277 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034724 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.012785 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.016558 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.011535 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015112 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.024103 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.018749 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010254 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.011484 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.016236 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.032277 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.030590 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.012565 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.012924 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013722 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032277 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030590 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.012565 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.012924 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.010362 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.011954 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.032277 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.034724 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.012785 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.016558 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.010362 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.011954 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.011535 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.008912
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= 0.750424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713826 19.424182
2 0.747820 20.349204
3 0.750424 20.420067
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.493270743711179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4929 %
Double Excitation Contribution : 8.5071 %
||T1||/||T2|| : 3.2795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.948508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105270 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081588 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061504 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081588 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.066108 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061504 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076573 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087724 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191304
Printed all double excitations greater than 0.058334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5193 %
Double Excitation Contribution : 7.4807 %
||T1||/||T2|| : 3.5168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.598419 |
| 2 3 | 2 1 | 81 | | 0.248248 |
| 3 2 | 1 1 | 49 | | 0.598419 |
| 3 2 | 2 1 | 50 | | 0.248248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.081500 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.079450 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.079450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0362 %
Double Excitation Contribution : 4.9638 %
||T1||/||T2|| : 4.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.604097 |
| 2 3 | 2 1 | 81 | | -0.264329 |
| 3 2 | 1 1 | 49 | | 0.604097 |
| 3 2 | 2 1 | 50 | | 0.264329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.010006 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | 0.009649 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.010351 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.009542 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.010006 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | -0.009542 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.009649 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.043142 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.030210 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | -0.016768 |
| 3 2 1 1 | 6 1 3 3 | 68 63 | 10236 | -0.009083 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.043142 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.010351 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.030210 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | 0.016768 |
| 3 2 1 1 | 1 6 3 3 | 63 68 | 11051 | 0.009083 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011608 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.013069 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.019153 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.016259 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.014025 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011608 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.019153 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.016259 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.014025 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.019153 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.016259 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.014025 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011608 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.013069 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.019153 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.016259 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.014025 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011608 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.009712 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.042511 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.015406 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.013722 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013569 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | -0.027693 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.018842 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.009471 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009687 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.009712 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.042511 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.015406 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.013722 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013569 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.027693 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.018842 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.009471 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.009687 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.013722 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.024103 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.018749 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010254 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.011484 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.016236 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.032277 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034724 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.012785 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.016558 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.011535 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015112 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.024103 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.018749 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010254 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.011484 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.016236 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.032277 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.030590 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.012565 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.012924 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.013722 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032277 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030590 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.012565 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.012924 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.010362 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.011954 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.032277 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.034724 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.012785 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.016558 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.010362 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.011954 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.011535 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.008912
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= 0.747820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713829 19.424283
2 0.747826 20.349377
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.495868577402234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4937 %
Double Excitation Contribution : 8.5063 %
||T1||/||T2|| : 3.2796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.948522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.105259 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081578 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061498 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081578 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.066103 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061498 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076575 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087726 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5216 %
Double Excitation Contribution : 7.4784 %
||T1||/||T2|| : 3.5174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.598438 |
| 2 3 | 2 1 | 81 | | 0.248250 |
| 3 2 | 1 1 | 49 | | 0.598438 |
| 3 2 | 2 1 | 50 | | 0.248250 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.081484 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.079442 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.079442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.192376
Printed all double excitations greater than 0.054693
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713884 19.425778
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.529810205223882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5295 %
Double Excitation Contribution : 8.4705 %
||T1||/||T2|| : 3.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.948726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.104728 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081266 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.061283 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081266 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.065962 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.061283 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.076479 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.087683 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.069767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191342
Printed all double excitations greater than 0.058208
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.747963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6938154064 18.8796775936
2 0.7379789119 20.0814277092
3 0.7428286560 20.2133959614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.549879026588840
@@ 4 2 -111.505715521110631
@@ 4 3 -111.500865776931093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9081 %
Double Excitation Contribution (+/-): 0.1752 % / 0.9167 %
||T1||/||T2|| : 9.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.229226 |
| 3 2 | 1 1 | 49 | | -0.229226 |
| 4 1 | 1 3 | 33 | | 0.905705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028528 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039088 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028263 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022733 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4449 %
Double Excitation Contribution (+/-): 0.2882 % / 1.2669 %
||T1||/||T2|| : 7.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.539195 |
| 2 3 | 2 1 | 81 | | 0.277620 |
| 3 2 | 1 1 | 49 | | 0.539195 |
| 3 2 | 2 1 | 50 | | 0.277620 |
| 4 1 | 1 3 | 33 | | 0.395870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022270 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.015075 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.009050 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022270 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.015075 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.009050 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005578 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005768 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005226 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015653 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005300 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.014659 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005600 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.013624 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015653 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.014659 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.013624 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005226 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005300 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005600 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005578 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005768 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.014662 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.018875 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008547 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.013229 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007565 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011802 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018522 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006321 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006523 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006617 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005041 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005604 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.008791 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012367 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005556 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008409 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011802 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018522 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006321 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006523 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006617 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005041 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005604 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008791 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.012367 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005556 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008409 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.008814 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007786 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009460 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010440 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006589 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008154 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005624 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.007092 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013974 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015848 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005968 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007537 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005811 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007365 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009460 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010440 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006589 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008154 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005624 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.007092 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011299 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012389 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005092 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005583 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.008814 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007786 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011299 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009802 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012389 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005606 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.005092 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005583 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006185 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013974 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015848 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005968 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007537 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006185 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009802 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005811 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007365 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1385 %
Double Excitation Contribution (+/-): 0.3626 % / 2.4989 %
||T1||/||T2|| : 5.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.601612 |
| 2 3 | 2 1 | 81 | | 0.283215 |
| 3 2 | 1 1 | 49 | | -0.601612 |
| 3 2 | 2 1 | 50 | | -0.283215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.056122 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.051760 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.034322 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.051760 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.034199 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.034322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033832
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= 0.742829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693813 18.879622
2 0.737973 20.081260
3 0.742823 20.213251
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.500871092848556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9081 %
Double Excitation Contribution (+/-): 0.1752 % / 0.9167 %
||T1||/||T2|| : 9.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.229252 |
| 3 2 | 1 1 | 49 | | -0.229252 |
| 4 1 | 1 3 | 33 | | 0.905686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028527 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039087 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028262 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022733 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4449 %
Double Excitation Contribution (+/-): 0.2882 % / 1.2669 %
||T1||/||T2|| : 7.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.539184 |
| 2 3 | 2 1 | 81 | | 0.277613 |
| 3 2 | 1 1 | 49 | | 0.539184 |
| 3 2 | 2 1 | 50 | | 0.277613 |
| 4 1 | 1 3 | 33 | | 0.395914 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022270 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.015075 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.009051 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022270 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.015075 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.009051 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005578 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005768 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005226 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015654 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005300 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.014660 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005600 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.013624 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015654 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.014660 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.013624 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005226 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005300 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005600 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005578 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005768 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.014664 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.018877 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008547 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.013230 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007566 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011802 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018522 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006321 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006523 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006616 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005041 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005604 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.008791 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012367 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005556 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008408 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011802 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018522 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006321 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006523 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006616 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005041 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005604 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008791 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.012367 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005556 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008408 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.008815 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007787 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009460 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010440 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006589 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008154 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005624 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.007092 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013974 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015848 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005968 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007537 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005811 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007365 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009460 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010440 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006589 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008154 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005624 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.007092 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011299 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012388 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005092 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005583 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.008815 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007787 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011299 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009802 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012388 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005606 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.005092 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005583 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006185 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013974 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015848 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005968 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007537 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006185 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009802 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005811 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007365 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1385 %
Double Excitation Contribution (+/-): 0.3626 % / 2.4989 %
||T1||/||T2|| : 5.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.601612 |
| 2 3 | 2 1 | 81 | | 0.283215 |
| 3 2 | 1 1 | 49 | | -0.601612 |
| 3 2 | 2 1 | 50 | | -0.283215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.056122 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.051760 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.034322 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.051760 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.034199 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.034322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033832
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= 0.737973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693811 18.879570
2 0.737967 20.081103
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.505727471725422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9081 %
Double Excitation Contribution (+/-): 0.1752 % / 0.9167 %
||T1||/||T2|| : 9.5176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.229276 |
| 3 2 | 1 1 | 49 | | -0.229276 |
| 4 1 | 1 3 | 33 | | 0.905668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028527 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039086 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028262 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022732 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4448 %
Double Excitation Contribution (+/-): 0.2882 % / 1.2669 %
||T1||/||T2|| : 7.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.539174 |
| 2 3 | 2 1 | 81 | | 0.277607 |
| 3 2 | 1 1 | 49 | | 0.539174 |
| 3 2 | 2 1 | 50 | | 0.277607 |
| 4 1 | 1 3 | 33 | | 0.395956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022270 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.015075 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.009051 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022270 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.015075 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.009051 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005579 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.005768 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005226 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015654 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005300 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.014660 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005600 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.013625 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015654 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.014660 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.013625 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005226 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005300 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005600 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005579 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.005768 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.014665 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.018879 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008548 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.013231 |
| 4 1 1 1 | 16 13 1 2 | 16 68 | (-) 34282 | 0.007566 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.011802 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018522 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006321 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006522 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006616 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005041 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005604 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.008791 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012366 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005556 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008408 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.011802 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018522 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006321 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006522 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006616 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005041 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005604 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.008791 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.012366 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005556 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008408 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.008816 |
| 3 1 2 1 | 16 13 1 2 | 64 68 | (-) 34330 | 0.007787 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009460 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010440 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006589 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008154 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.005624 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.007092 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013973 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015848 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.005968 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.007537 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.005811 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007365 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009460 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010440 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006589 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008154 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.005624 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.007092 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011298 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012388 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.005092 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.005583 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.008816 |
| 2 1 3 1 | 16 13 1 2 | 95 68 | (-) 34361 | 0.007787 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011298 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009802 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012388 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005606 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.005092 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.005583 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006185 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013973 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015848 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.005968 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007537 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006185 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009802 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.005811 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007365 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693839 18.880327
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.549855150769673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9106 %
Double Excitation Contribution (+/-): 0.1747 % / 0.9147 %
||T1||/||T2|| : 9.5286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.229312 |
| 3 2 | 1 1 | 49 | | -0.229312 |
| 4 1 | 1 3 | 33 | | 0.905666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028477 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039041 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.028251 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.022701 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.022701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020875
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.8866556500
Total MP2 energy: -112.2240930782
Total CC2 energy: -112.2256099538
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4402959 | 11.98106 | 96633.783 | 96.71 |
| ^1A1 | 2 | 0.4868168 | 13.24696 | 106843.934 | 97.53 |
| ^1A1 | 3 | 0.6264895 | 17.04765 | 137498.553 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4101114 | 11.15970 | 90009.039 | 99.36 |
| ^3A1 | 2 | 0.4500998 | 12.24784 | 98785.480 | 99.22 |
| ^3A1 | 3 | 0.6102105 | 16.60467 | 133925.719 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4204190 | 11.44018 | 92271.313 | 96.55 |
| ^1B1 | 2 | 0.5513483 | 15.00295 | 121006.953 | 97.43 |
| ^1B1 | 3 | 0.6630270 | 18.04188 | 145517.600 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3646174 | 9.92174 | 80024.261 | 99.45 |
| ^3B1 | 2 | 0.4989259 | 13.57646 | 109501.567 | 99.24 |
| ^3B1 | 3 | 0.6412440 | 17.44914 | 140736.788 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4204190 | 11.44018 | 92271.313 | 96.55 |
| ^1B2 | 2 | 0.5513483 | 15.00295 | 121006.953 | 97.43 |
| ^1B2 | 3 | 0.6630270 | 18.04188 | 145517.600 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3646174 | 9.92174 | 80024.261 | 99.45 |
| ^3B2 | 2 | 0.4989259 | 13.57646 | 109501.567 | 99.24 |
| ^3B2 | 3 | 0.6412440 | 17.44914 | 140736.788 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7245929 | 19.71718 | 159029.765 | 96.79 |
| ^1A2 | 2 | 0.7554058 | 20.55564 | 165792.410 | 96.88 |
| ^1A2 | 3 | 0.7580220 | 20.62683 | 166366.602 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6982531 | 19.00043 | 153248.847 | 99.36 |
| ^3A2 | 2 | 0.7446046 | 20.26172 | 163421.824 | 99.04 |
| ^3A2 | 3 | 0.7552842 | 20.55233 | 165765.713 | 98.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7853140372
2 ^1A1 -111.7387931652
3 ^1A1 -111.5991204443
1 ^3A1 -111.8154985906
2 ^3A1 -111.7755101862
3 ^3A1 -111.6153994735
1 ^1B1 -111.8051909159
2 ^1B1 -111.6742617013
3 ^1B1 -111.5625829775
1 ^3B1 -111.8609925886
2 ^3B1 -111.7266840998
3 ^3B1 -111.5843659606
1 ^1B2 -111.8051909159
2 ^1B2 -111.6742617013
3 ^1B2 -111.5625829775
1 ^3B2 -111.8609925886
2 ^3B2 -111.7266840998
3 ^3B2 -111.5843659606
1 ^1A2 -111.5010170245
2 ^1A2 -111.4702041465
3 ^1A2 -111.4675879339
1 ^3A2 -111.5273568252
2 ^3A2 -111.4810053282
3 ^3A2 -111.4703257848
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.2256099538
Total CCSD energy: -112.2331566919
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4391694 | 11.95041 | 96386.533 | 95.60 |
| ^1A1 | 2 | 0.4835320 | 13.15757 | 106123.003 | 96.23 |
| ^1A1 | 3 | 0.6251440 | 17.01103 | 137203.255 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4095445 | 11.14427 | 89884.634 | 99.17 |
| ^3A1 | 2 | 0.4491073 | 12.22083 | 98567.669 | 99.00 |
| ^3A1 | 3 | 0.6095040 | 16.58545 | 133770.664 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4173140 | 11.35569 | 91589.827 | 95.17 |
| ^1B1 | 2 | 0.5497970 | 14.96074 | 120666.497 | 96.44 |
| ^1B1 | 3 | 0.6694661 | 18.21710 | 146930.813 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3633467 | 9.88717 | 79745.380 | 99.23 |
| ^3B1 | 2 | 0.4967045 | 13.51602 | 109014.044 | 98.95 |
| ^3B1 | 3 | 0.6453875 | 17.56189 | 141646.185 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4173140 | 11.35569 | 91589.827 | 95.17 |
| ^1B2 | 2 | 0.5497970 | 14.96074 | 120666.497 | 96.44 |
| ^1B2 | 3 | 0.6694661 | 18.21710 | 146930.813 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3633467 | 9.88717 | 79745.380 | 99.23 |
| ^3B2 | 2 | 0.4967045 | 13.51602 | 109014.044 | 98.95 |
| ^3B2 | 3 | 0.6453875 | 17.56189 | 141646.185 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7176504 | 19.52826 | 157506.062 | 93.97 |
| ^1A2 | 2 | 0.7520150 | 20.46337 | 165048.216 | 94.38 |
| ^1A2 | 3 | 0.7534079 | 20.50127 | 165353.915 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6948428 | 18.90763 | 152500.361 | 99.08 |
| ^3A2 | 2 | 0.7402367 | 20.14287 | 162463.176 | 98.78 |
| ^3A2 | 3 | 0.7479627 | 20.35310 | 164158.832 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7939873285
2 ^1A1 -111.7496247084
3 ^1A1 -111.6080126603
1 ^3A1 -111.8236121595
2 ^3A1 -111.7840493427
3 ^3A1 -111.6236526927
1 ^1B1 -111.8158427316
2 ^1B1 -111.6833596721
3 ^1B1 -111.5636906406
1 ^3B1 -111.8698100018
2 ^3B1 -111.7364521552
3 ^3B1 -111.5877691793
1 ^1B2 -111.8158427316
2 ^1B2 -111.6833596721
3 ^1B2 -111.5636906406
1 ^3B2 -111.8698100018
2 ^3B2 -111.7364521552
3 ^3B2 -111.5877691793
1 ^1A2 -111.5155062615
2 ^1A2 -111.4811416792
3 ^1A2 -111.4797488118
1 ^3A2 -111.5383139144
2 ^3A2 -111.4929199881
3 ^3A2 -111.4851940097
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.2331566919
Total CC3 energy: -112.2436944330
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4368918 | 11.88843 | 95886.670 | 94.66 |
| ^1A1 | 2 | 0.4815958 | 13.10489 | 105698.067 | 95.68 |
| ^1A1 | 3 | 0.6227684 | 16.94639 | 136681.864 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4082260 | 11.10839 | 89595.244 | 99.00 |
| ^3A1 | 2 | 0.4480343 | 12.19163 | 98332.152 | 98.81 |
| ^3A1 | 3 | 0.6074654 | 16.52998 | 133323.251 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4155181 | 11.30682 | 91195.677 | 94.33 |
| ^1B1 | 2 | 0.5482023 | 14.91734 | 120316.490 | 95.75 |
| ^1B1 | 3 | 0.6676398 | 18.16740 | 146529.987 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3627656 | 9.87135 | 79617.852 | 99.11 |
| ^3B1 | 2 | 0.4954536 | 13.48198 | 108739.506 | 98.73 |
| ^3B1 | 3 | 0.6440087 | 17.52437 | 141343.574 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4155181 | 11.30682 | 91195.677 | 94.33 |
| ^1B2 | 2 | 0.5482023 | 14.91734 | 120316.490 | 95.75 |
| ^1B2 | 3 | 0.6676398 | 18.16740 | 146529.987 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3627656 | 9.87135 | 79617.852 | 99.11 |
| ^3B2 | 2 | 0.4954536 | 13.48198 | 108739.506 | 98.73 |
| ^3B2 | 3 | 0.6440087 | 17.52437 | 141343.574 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7138842 | 19.42578 | 156679.476 | 91.53 |
| ^1A2 | 2 | 0.7478259 | 20.34938 | 164128.802 | 92.52 |
| ^1A2 | 3 | 0.7504237 | 20.42007 | 164698.961 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6938393 | 18.88033 | 152280.119 | 98.91 |
| ^3A2 | 2 | 0.7379670 | 20.08110 | 161965.025 | 98.44 |
| ^3A2 | 3 | 0.7428233 | 20.21325 | 163030.877 | 97.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8068026161
2 ^1A1 -111.7620985997
3 ^1A1 -111.6209260321
1 ^3A1 -111.8354684613
2 ^3A1 -111.7956601784
3 ^3A1 -111.6362289995
1 ^1B1 -111.8281763494
2 ^1B1 -111.6954921634
3 ^1B1 -111.5760546804
1 ^3B1 -111.8809288049
2 ^3B1 -111.7482407845
3 ^3B1 -111.5996857203
1 ^1B2 -111.8281763494
2 ^1B2 -111.6954921634
3 ^1B2 -111.5760546804
1 ^3B2 -111.8809288049
2 ^3B2 -111.7482407845
3 ^3B2 -111.5996857203
1 ^1A2 -111.5298102052
2 ^1A2 -111.4958685774
3 ^1A2 -111.4932707437
1 ^3A2 -111.5498551508
2 ^3A2 -111.5057274717
3 ^3A2 -111.5008710928
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39278.249 9858.830
Date and time (Linux) : Wed Jan 22 17:59:30 2020
Host name : nazare081.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 54 minutes 49 seconds
Total wall time used in DALTON: 2 hours 44 minutes 22 seconds
Date and time (Linux) : Wed Jan 22 17:59:30 2020
Host name : nazare081.cluster
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