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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:15:38 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 1.800
*******************************************************************
*********** 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 0.77156869 Isotope 1
6 : 0.00000000 0.00000000 -1.02843131 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 -1.0284313062
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.220586 0.000000 1.000000 0.000000
IC 6.220586 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 81242.99 MHz ( 2.709974 cm-1)
@ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210
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 7.09 seconds
Total CPU time used in HERMIT: 7.63 seconds
Total wall time used in HERMIT: 1.92 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
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
-0.091740
Huckel EWMO eigenvalues for symmetry : 2
-0.756430 -0.266670
Huckel EWMO eigenvalues for symmetry : 3
-0.756430 -0.266670
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:15:40 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 1.26 seconds
WALL time used in FORMSUP is 0.68 seconds
@ 1 -112.249836395 3.55D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.000630
@ MULPOP C 0.05; O -0.05;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.676738672 8.77D-01 -4.27D-01 5 1 1 0
Virial theorem: -V/T = 1.979393
@ MULPOP C 0.08; O -0.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.701303374 1.89D-01 -2.46D-02 5 1 1 0
Virial theorem: -V/T = 1.989501
@ MULPOP C -0.05; O 0.05;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.703383391 9.28D-02 -2.08D-03 5 1 1 0
Virial theorem: -V/T = 1.987742
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 5 -112.703760556 1.73D-02 -3.77D-04 5 1 1 0
Virial theorem: -V/T = 1.988546
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 6 -112.703781940 2.07D-03 -2.14D-05 5 1 1 0
Virial theorem: -V/T = 1.988482
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 7 -112.703782405 1.92D-04 -4.66D-07 5 1 1 0
Virial theorem: -V/T = 1.988490
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 8 -112.703782410 3.48D-05 -4.68D-09 5 1 1 0
Virial theorem: -V/T = 1.988491
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 9 -112.703782410 5.94D-06 -1.57D-10 5 1 1 0
Virial theorem: -V/T = 1.988491
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 10 -112.703782410 9.56D-07 -3.44D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.703782410019 9.56D-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 -20.65110965 -11.28008757 -1.64588476 -0.81920990 -0.52881213
0.19649868 0.23360567 0.39981354 0.56727359 0.70730113
0.75272044 0.84845238 1.15551454 1.33010786 1.39752072
1.74875960 1.78161077 1.91313842 2.12456207 2.19667614
2.31880078 2.54388443 3.50040511 3.76675099 3.79946818
2 B1 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480
0.98365026 1.60178158 1.88078350 1.97117982 2.19731631
2.31681033 3.00759597 3.48632164 3.98647590 4.20165946
4.96632021 5.16393152 5.43263431 6.21036520 6.36818502
6.57021673
3 B2 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480
0.98365026 1.60178158 1.88078350 1.97117982 2.19731631
2.31681033 3.00759597 3.48632164 3.98647590 4.20165946
4.96632021 5.16393152 5.43263431 6.21036520 6.36818502
6.57021673
4 A2 0.56727359 1.33010786 1.74875960 2.19667614 3.79946818
4.02852405 4.23742790 5.07648085 6.01421119 6.84744946
7.47474386 9.27856334 11.08698096 11.85422862 12.44086179
21.93985514
E(LUMO) : 0.17255954 au (symmetry 2)
- E(HOMO) : -0.52881213 au (symmetry 1)
------------------------------------------
gap : 0.70137167 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.881 1.083
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.703782410019
@ Nuclear repulsion: 26.666666666667
@ Electronic energy: -139.370449076686
@ Final gradient norm: 0.000000955807
Date and time (Linux) : Wed Jan 22 15:15:42 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 0.0002 1.0029 -0.0200 -0.0062 -0.0021 0.0048 -0.0046
2 C :s 0.0006 0.0198 0.5441 0.4497 0.6102 -0.1352 0.2831
3 C :s -0.0010 0.0005 -0.0059 0.0032 -0.0328 -0.7956 1.4508
4 C :s -0.0021 -0.0113 -0.1606 -0.0347 0.1241 2.5583 3.5502
5 C :s -0.0002 -0.0070 -0.1343 -0.1446 0.2591 5.6375 -3.4618
6 C :pz 0.0006 0.0176 0.4873 0.3250 -0.7250 0.1026 -0.2174
7 C :pz -0.0013 -0.0097 -0.0280 -0.0040 0.0005 -0.1427 -0.0920
8 C :pz 0.0012 -0.0044 -0.1784 -0.0924 0.1863 2.6553 2.9702
9 C :pz -0.0001 -0.0043 -0.1163 -0.0968 0.1055 1.8546 2.0595
10 C :dxx -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322
11 C :dyy -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322
12 C :dzz 0.0003 0.0000 0.0172 0.0116 -0.0063 0.0297 -0.0161
13 C :dxx 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146
14 C :dyy 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146
15 C :dzz -0.0012 -0.0029 -0.0106 -0.0032 -0.0042 -0.1399 0.5031
16 C :dxx 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205
17 C :dyy 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205
18 C :dzz 0.0002 0.0006 0.0046 0.0070 -0.0030 0.0156 1.7598
21 C :fzzz 0.0000 0.0002 0.0033 0.0018 -0.0012 -0.0038 0.0189
22 C :fxxz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363
23 C :fyyz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363
24 C :fzzz -0.0003 -0.0008 0.0033 0.0028 -0.0071 -0.0929 -0.0380
25 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101
26 C :g500 -0.0000 -0.0004 -0.0009 -0.0002 0.0013 0.0031 -0.0202
27 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254
28 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101
29 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254
30 C :g500 0.0001 0.0001 0.0030 0.0019 -0.0008 0.0122 -0.0037
31 O :s 1.0020 -0.0007 -0.0116 0.0019 -0.0010 -0.0381 -0.0191
32 O :s 0.0105 0.0055 0.8213 -0.4332 -0.1446 -0.3481 -0.1673
33 O :s 0.0004 -0.0011 0.0035 -0.0031 0.0049 0.4844 0.1781
34 O :s -0.0012 0.0043 -0.0910 -0.1016 0.0236 -0.2453 -0.6493
35 O :s -0.0049 -0.0033 -0.1413 -0.1209 -0.1057 -7.7225 -7.3617
36 O :pz -0.0086 -0.0045 -0.3384 -0.8452 0.2507 -0.1139 0.0038
37 O :pz 0.0052 0.0016 0.0042 -0.0067 0.0064 -0.1227 -0.2057
38 O :pz -0.0011 -0.0044 0.1082 0.1684 -0.0685 1.0270 1.7890
39 O :pz 0.0022 0.0012 0.0726 0.0787 0.0051 1.2178 1.6640
40 O :dxx -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073
41 O :dyy -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073
43 O :dxx 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148
44 O :dyy 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148
45 O :dzz 0.0013 0.0014 0.0097 0.0128 -0.0066 0.0564 -0.0190
46 O :dxx 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041
47 O :dyy 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041
48 O :dzz 0.0009 0.0011 0.0077 -0.0101 0.0063 0.2977 0.0652
52 O :fxxz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299
53 O :fyyz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299
54 O :fzzz 0.0003 0.0000 -0.0058 -0.0102 0.0056 -0.0495 -0.1130
56 O :g500 -0.0002 0.0000 0.0009 -0.0004 -0.0000 0.0124 0.0061
Orbital 8 9 10 11 12 13 14
1 C :s 0.0063 0.0000 0.0076 0.0010 -0.0325 0.0366 0.0000
2 C :s 0.1063 0.0000 0.0738 -0.0805 -0.7203 0.2037 0.0000
3 C :s 0.8828 0.0000 -1.5516 -0.2860 3.8760 -0.0292 0.0000
4 C :s 9.6654 0.0000 3.1351 -3.0300 4.0867 20.0832 0.0000
5 C :s -0.9585 0.0000 5.5521 -2.3383 -5.4371 1.4386 0.0000
6 C :pz 0.0368 -0.0000 -0.1204 -0.1259 0.4424 -0.4885 -0.0000
7 C :pz -0.9716 0.0000 0.4330 0.9033 -0.7808 -4.2001 0.0000
8 C :pz 11.5040 -0.0000 0.2428 -3.7077 8.6600 32.0530 0.0000
9 C :pz -0.2177 0.0000 2.5598 -1.1063 1.3663 1.2193 0.0000
10 C :dxx 0.0053 -0.2031 -0.0232 -0.0196 -0.0701 0.0270 -0.0875
11 C :dyy 0.0053 0.2031 -0.0232 -0.0196 -0.0701 0.0270 0.0875
12 C :dzz -0.0062 -0.0000 0.0961 0.0140 -0.0627 -0.0582 -0.0000
13 C :dxx -0.0538 1.0506 -0.1203 0.0686 0.7389 -0.2772 0.5136
14 C :dyy -0.0538 -1.0506 -0.1203 0.0686 0.7389 -0.2772 -0.5136
15 C :dzz 0.7321 0.0000 -0.3908 -0.0086 1.3904 1.3569 0.0000
16 C :dxx 0.7580 -0.6506 -1.1259 -0.8732 2.3153 0.7830 -0.3972
17 C :dyy 0.7580 0.6506 -1.1259 -0.8732 2.3153 0.7830 0.3972
18 C :dzz 2.0323 0.0000 0.7376 0.1349 3.9995 4.6959 0.0000
19 C :fxxz -0.0395 0.0008 0.0067 0.0140 -0.0185 -0.0983 -0.0081
20 C :fyyz -0.0395 -0.0008 0.0067 0.0140 -0.0185 -0.0983 0.0081
21 C :fzzz -0.0002 0.0000 0.0203 0.0269 0.0424 0.0017 0.0000
22 C :fxxz -0.7530 -0.0193 0.0869 0.3603 -0.4967 -2.3104 -0.0006
23 C :fyyz -0.7530 0.0193 0.0869 0.3603 -0.4967 -2.3104 0.0006
24 C :fzzz -0.6074 0.0000 0.3183 0.4668 -0.2658 -1.7985 0.0000
25 C :g500 0.0051 -0.0976 -0.0142 -0.0079 -0.0164 0.0097 -0.0448
26 C :g500 0.0102 -0.0000 -0.0284 -0.0157 -0.0329 0.0195 -0.0000
27 C :g500 -0.0227 -0.0997 0.0126 -0.0196 -0.0659 -0.0587 -0.0607
28 C :g500 0.0051 0.0976 -0.0142 -0.0079 -0.0164 0.0097 0.0448
29 C :g500 -0.0227 0.0997 0.0126 -0.0196 -0.0659 -0.0587 0.0607
30 C :g500 -0.0148 -0.0000 0.0452 0.0063 -0.0177 -0.0136 -0.0000
31 O :s 0.0183 -0.0000 -0.0535 0.1277 -0.0165 -0.0006 0.0000
32 O :s 0.0251 -0.0000 0.1309 0.2527 -0.0012 0.0213 -0.0000
33 O :s -0.0056 -0.0000 0.5926 -1.7728 0.0221 -0.0844 -0.0000
34 O :s -2.5171 -0.0000 -0.8204 -3.6107 -1.6442 -5.8657 -0.0000
35 O :s -10.7849 -0.0000 -9.0705 17.5285 -13.3082 -25.8614 -0.0000
36 O :pz -0.2292 -0.0000 -0.0456 -0.1586 -0.0192 0.5013 -0.0000
37 O :pz -0.2548 -0.0000 -0.3996 -0.1873 -0.4874 -0.9030 -0.0000
38 O :pz 3.0384 0.0000 2.5266 0.9249 4.1317 8.3839 0.0000
39 O :pz 5.1504 0.0000 -0.5034 -3.6706 2.8943 6.0607 0.0000
40 O :dxx -0.0025 -0.0035 0.0227 -0.0511 0.0067 0.0073 0.0384
41 O :dyy -0.0025 0.0035 0.0227 -0.0511 0.0067 0.0073 -0.0384
42 O :dzz -0.0179 -0.0000 0.0204 -0.0513 0.0033 -0.0188 -0.0000
43 O :dxx -0.0129 -0.0026 0.0430 -0.1208 0.0149 0.0047 -0.1102
44 O :dyy -0.0129 0.0026 0.0430 -0.1208 0.0149 0.0047 0.1102
45 O :dzz 0.0153 -0.0000 0.0259 -0.1858 -0.1125 -0.1345 0.0000
46 O :dxx -0.0555 -0.0103 0.5091 -1.8543 0.1462 -0.1451 0.6069
47 O :dyy -0.0555 0.0103 0.5091 -1.8543 0.1462 -0.1451 -0.6069
48 O :dzz -0.6946 -0.0000 0.6851 -1.6432 -0.0511 -0.7560 -0.0000
49 O :fxxz -0.0027 0.0006 -0.0114 -0.0047 -0.0142 -0.0192 0.0004
50 O :fyyz -0.0027 -0.0006 -0.0114 -0.0047 -0.0142 -0.0192 -0.0004
52 O :fxxz -0.1576 -0.0025 -0.1924 -0.0836 -0.3100 -0.5116 -0.0304
53 O :fyyz -0.1576 0.0025 -0.1924 -0.0836 -0.3100 -0.5116 0.0304
54 O :fzzz -0.0853 -0.0000 -0.2259 -0.0992 -0.2914 -0.4820 -0.0000
55 O :g500 0.0022 -0.0008 0.0077 -0.0191 0.0028 0.0052 0.0062
56 O :g500 0.0043 -0.0000 0.0153 -0.0382 0.0057 0.0103 0.0000
57 O :g500 -0.0090 -0.0008 0.0137 -0.0330 -0.0017 -0.0121 0.0124
58 O :g500 0.0022 0.0008 0.0077 -0.0191 0.0028 0.0052 -0.0062
59 O :g500 -0.0090 0.0008 0.0137 -0.0330 -0.0017 -0.0121 -0.0124
60 O :g500 -0.0151 -0.0000 0.0041 -0.0178 -0.0025 -0.0160 -0.0000
Orbital 15
1 C :s 0.0354
2 C :s 0.5028
3 C :s -3.1316
4 C :s 2.1321
5 C :s 1.4246
6 C :pz 1.0127
7 C :pz -0.3608
8 C :pz -0.6993
9 C :pz 0.7007
10 C :dxx -0.0118
11 C :dyy -0.0118
12 C :dzz -0.0129
13 C :dxx -0.1260
14 C :dyy -0.1260
15 C :dzz -0.5105
16 C :dxx -0.9379
17 C :dyy -0.9379
18 C :dzz 0.8778
19 C :fxxz 0.0155
20 C :fyyz 0.0155
21 C :fzzz 0.0408
22 C :fxxz 0.1566
23 C :fyyz 0.1566
24 C :fzzz 0.5015
25 C :g500 -0.0130
26 C :g500 -0.0259
27 C :g500 -0.0227
28 C :g500 -0.0130
29 C :g500 -0.0227
30 C :g500 0.0380
32 O :s -0.2822
33 O :s -0.9337
34 O :s -1.8161
35 O :s 2.1821
36 O :pz 0.3711
37 O :pz -0.5896
38 O :pz 2.6321
39 O :pz -2.5380
40 O :dxx -0.0229
41 O :dyy -0.0229
42 O :dzz 0.0312
43 O :dxx -0.0499
44 O :dyy -0.0499
45 O :dzz -0.2362
46 O :dxx -0.9966
47 O :dyy -0.9966
48 O :dzz 0.7453
49 O :fxxz -0.0197
50 O :fyyz -0.0197
52 O :fxxz -0.2642
53 O :fyyz -0.2642
54 O :fzzz -0.4650
55 O :g500 -0.0103
56 O :g500 -0.0207
58 O :g500 -0.0103
60 O :g500 0.0166
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5314 -0.3388 0.6352 0.3119 -0.2152 -1.1894 0.1247
2 C :px -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 -2.8493 1.7048
3 C :px -0.1007 1.7297 4.6670 -0.1602 -1.4521 12.9614 -0.9343
4 C :px -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 -0.9276 1.1792
5 C :dxz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 0.0156 -0.0860
6 C :dxz 0.0189 0.0044 0.2109 -0.3274 1.4295 0.0186 1.3371
7 C :dxz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 0.6374 2.1083
8 C :fxxx -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252
9 C :fxyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252
10 C :fxzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 -0.0516 0.1086
11 C :fxxx 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207
12 C :fxyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207
13 C :fxzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 -1.2517 1.1901
14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423
15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423
16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 0.0217 0.0253
17 O :px 0.8052 0.3931 -0.1817 -0.5947 0.3913 -0.0272 -0.3610
18 O :px -0.0129 0.1287 -0.1464 0.8274 -0.9043 0.1413 -0.5478
19 O :px 0.0008 -0.4210 0.4917 -2.7581 4.2045 -0.7920 0.1647
20 O :px -0.0553 0.6634 -0.7569 3.3896 1.5439 -0.7998 -2.9749
21 O :dxz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 0.0194 0.0784
22 O :dxz -0.0227 0.0079 -0.0299 0.0565 0.0490 -0.0098 -0.1496
23 O :dxz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 0.3288 3.0523
24 O :fxxx 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165
25 O :fxyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165
26 O :fxzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 -0.0009 -0.0109
27 O :fxxx -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421
28 O :fxyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421
29 O :fxzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 -0.0009 -0.5903
30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214
31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214
32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 0.0104 0.0539
Orbital 8 9 10 11
1 C :px -0.0000 0.2376 0.0286 0.9546
2 C :px 0.0000 -0.1297 -0.3448 -2.6675
3 C :px -0.0000 -0.2823 0.7499 12.0815
4 C :px 0.0000 -0.1193 0.3747 -1.1570
5 C :dxz 0.0000 -0.7172 0.3029 0.2152
6 C :dxz -0.0000 4.2545 -1.9663 -1.3480
7 C :dxz -0.0000 -1.6040 0.5837 0.3738
8 C :fxxx 0.0235 -0.0108 0.0069 -0.0960
9 C :fxyy -0.0705 -0.0108 0.0069 -0.0960
10 C :fxzz -0.0000 -0.0347 -0.0895 -0.1137
11 C :fxxx -0.2140 -0.0704 -0.3373 -1.7256
12 C :fxyy 0.6420 -0.0704 -0.3373 -1.7256
13 C :fxzz -0.0000 -0.4968 0.5779 -1.7434
14 C :g500 -0.0027 -0.3550 0.1596 0.1042
15 C :g500 0.0080 -0.3550 0.1596 0.1042
16 C :g500 0.0000 -0.4316 0.1812 0.0989
17 O :px -0.0000 -0.5859 -0.1951 0.0870
18 O :px -0.0000 -3.0065 -2.5326 0.6638
19 O :px 0.0000 11.8419 8.3853 -2.0219
20 O :px -0.0000 -0.1934 -1.0306 -0.1619
21 O :dxz -0.0000 -0.0194 -0.0326 0.0080
22 O :dxz -0.0000 -0.0582 0.1535 -0.0266
23 O :dxz -0.0000 -0.2250 -0.7365 -0.0722
24 O :fxxx 0.0003 -0.0489 -0.0378 0.0090
25 O :fxyy -0.0008 -0.0489 -0.0378 0.0090
26 O :fxzz -0.0000 -0.0395 -0.0301 0.0120
27 O :fxxx -0.0061 -1.2869 -1.0312 0.2639
28 O :fxyy 0.0182 -1.2869 -1.0312 0.2639
29 O :fxzz -0.0000 -1.2569 -1.0435 0.3353
30 O :g500 -0.0015 -0.0208 0.0093 0.0023
31 O :g500 0.0045 -0.0208 0.0093 0.0023
32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5314 -0.3388 0.6352 0.3119 -0.2152 1.1894 0.1247
2 C :py -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 2.8493 1.7048
3 C :py -0.1007 1.7297 4.6670 -0.1602 -1.4521 -12.9614 -0.9343
4 C :py -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 0.9276 1.1792
5 C :dyz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 -0.0156 -0.0860
6 C :dyz 0.0189 0.0044 0.2109 -0.3274 1.4295 -0.0186 1.3371
7 C :dyz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 -0.6374 2.1083
8 C :fxxy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252
9 C :fyyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252
10 C :fyzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 0.0516 0.1086
11 C :fxxy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207
12 C :fyyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207
13 C :fyzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 1.2517 1.1901
14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423
15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423
16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 -0.0217 0.0253
17 O :py 0.8052 0.3931 -0.1817 -0.5947 0.3913 0.0272 -0.3610
18 O :py -0.0129 0.1287 -0.1464 0.8274 -0.9043 -0.1413 -0.5478
19 O :py 0.0008 -0.4210 0.4917 -2.7581 4.2045 0.7920 0.1647
20 O :py -0.0553 0.6634 -0.7569 3.3896 1.5439 0.7998 -2.9749
21 O :dyz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 -0.0194 0.0784
22 O :dyz -0.0227 0.0079 -0.0299 0.0565 0.0490 0.0098 -0.1496
23 O :dyz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 -0.3288 3.0523
24 O :fxxy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165
25 O :fyyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165
26 O :fyzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 0.0009 -0.0109
27 O :fxxy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421
28 O :fyyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421
29 O :fyzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 0.0009 -0.5903
30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214
31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214
32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 -0.0104 0.0539
Orbital 8 9 10 11
1 C :py -0.0000 0.2376 0.0286 0.9546
2 C :py 0.0000 -0.1297 -0.3448 -2.6675
3 C :py -0.0000 -0.2823 0.7499 12.0815
4 C :py 0.0000 -0.1193 0.3747 -1.1570
5 C :dyz 0.0000 -0.7172 0.3029 0.2152
6 C :dyz -0.0000 4.2545 -1.9663 -1.3480
7 C :dyz 0.0000 -1.6040 0.5837 0.3738
8 C :fxxy -0.0705 -0.0108 0.0069 -0.0960
9 C :fyyy 0.0235 -0.0108 0.0069 -0.0960
10 C :fyzz -0.0000 -0.0347 -0.0895 -0.1137
11 C :fxxy 0.6420 -0.0704 -0.3373 -1.7256
12 C :fyyy -0.2140 -0.0704 -0.3373 -1.7256
13 C :fyzz -0.0000 -0.4968 0.5779 -1.7434
14 C :g500 0.0080 -0.3550 0.1596 0.1042
15 C :g500 -0.0027 -0.3550 0.1596 0.1042
16 C :g500 0.0000 -0.4316 0.1812 0.0989
17 O :py 0.0000 -0.5859 -0.1951 0.0870
18 O :py -0.0000 -3.0065 -2.5326 0.6638
19 O :py 0.0000 11.8419 8.3853 -2.0219
20 O :py -0.0000 -0.1934 -1.0306 -0.1619
21 O :dyz -0.0000 -0.0194 -0.0326 0.0080
22 O :dyz 0.0000 -0.0582 0.1535 -0.0266
23 O :dyz -0.0000 -0.2250 -0.7365 -0.0722
24 O :fxxy -0.0008 -0.0489 -0.0378 0.0090
25 O :fyyy 0.0003 -0.0489 -0.0378 0.0090
26 O :fyzz -0.0000 -0.0395 -0.0301 0.0120
27 O :fxxy 0.0182 -1.2869 -1.0312 0.2639
28 O :fyyy -0.0061 -1.2869 -1.0312 0.2639
29 O :fyzz -0.0000 -1.2569 -1.0435 0.3353
30 O :g500 0.0045 -0.0208 0.0093 0.0023
31 O :g500 -0.0015 -0.0208 0.0093 0.0023
32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4062 0.1751 -1.1589 0.1696 -2.6319 0.5278 0.2918
2 C :dxy -2.1012 -1.0272 6.9517 -1.1212 12.0660 -2.1674 -2.1470
3 C :dxy 1.3012 0.7943 -1.0774 -0.3873 -1.0886 -0.0306 -0.2093
4 C :fxyz -0.0017 0.0161 0.0187 0.0836 -0.0510 -0.1396 -0.0433
5 C :fxyz 0.0385 0.0012 -0.0866 -1.5942 0.1079 0.1504 -1.0613
6 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390
7 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390
8 C :g500 0.1994 0.1213 -0.5983 -0.0135 -1.3103 0.1196 -0.0180
9 O :dxy 0.0070 -0.0768 -0.0183 0.0092 -0.0092 -0.0088 0.0041
10 O :dxy 0.0051 0.2204 0.1184 -0.0496 -0.1583 -0.8758 -0.3317
11 O :dxy 0.0205 -1.2137 -0.2831 1.3669 0.0504 0.6549 1.4101
12 O :fxyz -0.0012 -0.0008 -0.0029 0.0224 0.0023 -0.0182 0.1010
13 O :fxyz 0.0050 0.0608 -0.0392 -0.2535 0.0291 0.2102 -1.6217
14 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073
15 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073
16 O :g500 0.0017 -0.0248 -0.0077 0.0274 -0.0100 0.0048 0.0312
Orbital 8 9 10
1 C :dxy -0.0000 -0.2183 -0.3578
2 C :dxy 0.0000 1.4212 3.1941
3 C :dxy -0.0000 0.1752 -0.0811
4 C :fxyz 0.0000 -0.5936 0.9945
5 C :fxyz -0.0000 1.1578 0.3915
6 C :g500 -0.2877 -0.2084 -0.3800
7 C :g500 0.2877 -0.2084 -0.3800
8 C :g500 -0.0000 0.7041 0.3665
9 O :dxy -0.0000 -0.0767 -0.1807
10 O :dxy 0.0000 0.0373 0.1680
11 O :dxy 0.0000 -0.8876 -0.5599
12 O :fxyz -0.0000 0.0203 -0.0842
13 O :fxyz 0.0000 0.7179 1.0575
14 O :g500 -0.0089 -0.0418 -0.1045
15 O :g500 0.0089 -0.0418 -0.1045
16 O :g500 -0.0000 -0.1715 -0.0694
Total CPU time used in SIRIUS : 3.03 seconds
Total wall time used in SIRIUS : 1.12 seconds
Date and time (Linux) : Wed Jan 22 15:15:42 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 -20.6511
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2801
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 : -113.0620678216690180
Iter. 1: Coupled cluster CC2 energy : -113.0619202413441116
Iter. 2: Coupled cluster CC2 energy : -113.0651427920929137
Iter. 3: Coupled cluster CC2 energy : -113.0657458989887658
Iter. 4: Coupled cluster CC2 energy : -113.0656574497537150
Iter. 5: Coupled cluster CC2 energy : -113.0656520883722038
Iter. 6: Coupled cluster CC2 energy : -113.0656545628093852
Iter. 7: Coupled cluster CC2 energy : -113.0656546661829793
Iter. 8: Coupled cluster CC2 energy : -113.0656545738248866
Iter. 9: Coupled cluster CC2 energy : -113.0656545760759570
CC2 energy converged to within 0.10D-07 is -113.065654576076
Final 2-norm of the CC vector function: 6.98282727D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7037824100
Total MP2 energy: -113.0620678217
Total CC2 energy: -113.0656545761
+--------------------------------------------+
! 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.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4646514686 12.6438096352
2 0.5040158561 13.7149691073
3 0.5386022544 14.6561128795
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.601003107498883
@@ 1 2 -112.561638720011842
@@ 1 3 -112.527052321723517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0856 %
Double Excitation Contribution : 3.9144 %
||T1||/||T2|| : 4.9545
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 | | 0.962758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065463 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.060891 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.044440 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.069847 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.069847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0986 %
Double Excitation Contribution : 2.9014 %
||T1||/||T2|| : 5.7850
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 | | 0.963389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.048399 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.078802 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.043157 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.047166 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.047166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197077
Printed all double excitations greater than 0.034067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0116 %
Double Excitation Contribution : 2.9884 %
||T1||/||T2|| : 5.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.594871 |
| 2 2 | 2 1 | 167 | | -0.334088 |
| 3 3 | 1 1 | 197 | | -0.594875 |
| 3 3 | 2 1 | 198 | | 0.334091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.039194 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.039196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034574
--------------------------
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.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4339457961 11.8082657845
2 0.4625747180 12.5872983783
3 0.4762963505 12.9606829924
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.631708779957648
@@ 1 2 -112.603079858038797
@@ 1 3 -112.589358225533999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1421 %
Double Excitation Contribution (+/-): 0.2317 % / 0.6262 %
||T1||/||T2|| : 10.7499
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 | | 0.851169 |
| 1 1 | 2 3 | 112 | | -0.469451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.019812 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.027756 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.027756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2072 %
Double Excitation Contribution (+/-): 0.2742 % / 0.5186 %
||T1||/||T2|| : 11.1864
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 | | 0.370053 |
| 1 1 | 2 3 | 112 | | 0.532618 |
| 2 2 | 1 1 | 166 | | -0.414156 |
| 2 2 | 2 1 | 167 | | 0.269328 |
| 3 3 | 1 1 | 197 | | -0.414149 |
| 3 3 | 2 1 | 198 | | 0.269322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.026438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1453 %
Double Excitation Contribution (+/-): 0.2579 % / 0.5968 %
||T1||/||T2|| : 10.7702
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 | | 0.286177 |
| 1 1 | 2 3 | 112 | | 0.657228 |
| 2 2 | 1 1 | 166 | | 0.394923 |
| 2 2 | 2 1 | 167 | | -0.239571 |
| 3 3 | 1 1 | 197 | | 0.394914 |
| 3 3 | 2 1 | 198 | | -0.239565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3841311844 10.4527412450
2 0.5251351353 14.2896539278
3 0.5899032302 16.0520834444
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.681523391703180
@@ 2 2 -112.540519440812744
@@ 2 3 -112.475751345848280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4423 %
Double Excitation Contribution : 3.5577 %
||T1||/||T2|| : 5.2065
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 | | 0.895351 |
| 2 1 | 2 3 | 64 | | -0.339880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047677 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047902 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.041939 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.041607 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.044826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6633 %
Double Excitation Contribution : 3.3367 %
||T1||/||T2|| : 5.3824
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 | | 0.364129 |
| 2 1 | 2 3 | 64 | | 0.887798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055570 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069033 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.038253 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051581 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.040406 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.037907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196635
Printed all double excitations greater than 0.036533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5551 %
Double Excitation Contribution : 5.4449 %
||T1||/||T2|| : 4.1672
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 | | 0.850447 |
| 2 1 | 2 2 | 33 | | -0.383041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070551 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.083763 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.047166 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.047629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046668
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2948787655 8.0240593835
2 0.5068694209 13.7926185571
3 0.5429497957 14.7744154979
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.770775810571408
@@ 2 2 -112.558785155149636
@@ 2 3 -112.522704780362616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3938 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4573 %
||T1||/||T2|| : 12.8044
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 | | 0.825080 |
| 2 1 | 2 3 | 64 | | -0.516622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016454 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.017035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0421 %
Double Excitation Contribution (+/-): 0.2327 % / 0.7251 %
||T1||/||T2|| : 10.1685
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 | | 0.528431 |
| 2 1 | 2 3 | 64 | | 0.820611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.019595 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (+) 14241 | 0.019988 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.026254 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023527 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4296 %
Double Excitation Contribution (+/-): 0.4611 % / 1.1092 %
||T1||/||T2|| : 7.9170
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 | | 0.825279 |
| 2 1 | 2 2 | 33 | | -0.491769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.026449 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.032350 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.027604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025063
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3841311844 10.4527412450
2 0.5251351353 14.2896539278
3 0.5899032302 16.0520834444
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.681523391703180
@@ 3 2 -112.540519440813071
@@ 3 3 -112.475751345848280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4423 %
Double Excitation Contribution : 3.5577 %
||T1||/||T2|| : 5.2065
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 | | 0.895351 |
| 3 1 | 2 3 | 64 | | -0.339880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047677 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047902 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.041607 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.044826 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.041939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6633 %
Double Excitation Contribution : 3.3367 %
||T1||/||T2|| : 5.3824
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 | | 0.364129 |
| 3 1 | 2 3 | 64 | | 0.887798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055570 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069033 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.038253 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.040406 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051581 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.037907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196635
Printed all double excitations greater than 0.036533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5551 %
Double Excitation Contribution : 5.4449 %
||T1||/||T2|| : 4.1672
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 | | 0.850447 |
| 3 1 | 2 2 | 33 | | -0.383041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.083763 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.047166 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.047629 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046668
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2948787655 8.0240593835
2 0.5068694209 13.7926185571
3 0.5429497957 14.7744154979
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.770775810571394
@@ 3 2 -112.558785155149948
@@ 3 3 -112.522704780362602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3938 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4573 %
||T1||/||T2|| : 12.8044
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 | | 0.825080 |
| 3 1 | 2 3 | 64 | | -0.516622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016454 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.017035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0421 %
Double Excitation Contribution (+/-): 0.2327 % / 0.7251 %
||T1||/||T2|| : 10.1685
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 | | 0.528431 |
| 3 1 | 2 3 | 64 | | 0.820611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (+) 14272 | 0.019988 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026254 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.019595 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023527 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4296 %
Double Excitation Contribution (+/-): 0.4611 % / 1.1092 %
||T1||/||T2|| : 7.9170
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 | | 0.825279 |
| 3 1 | 2 2 | 33 | | -0.491769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027604 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.032350 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.026449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5287021637 14.3867177078
2 0.5386022701 14.6561133087
3 0.7134225876 19.4132161360
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.536952412424668
@@ 4 2 -112.527052305953120
@@ 4 3 -112.352231988447883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0229 %
Double Excitation Contribution : 2.9771 %
||T1||/||T2|| : 5.7088
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 | | 0.587346 |
| 2 3 | 2 1 | 81 | | -0.340987 |
| 3 2 | 1 1 | 49 | | -0.587344 |
| 3 2 | 2 1 | 50 | | 0.340985 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.034532 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.034533 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.034532 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.034533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5624 %
Double Excitation Contribution : 3.4376 %
||T1||/||T2|| : 5.3000
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 | | 0.593490 |
| 2 3 | 2 1 | 81 | | -0.333312 |
| 3 2 | 1 1 | 49 | | 0.593496 |
| 3 2 | 2 1 | 50 | | -0.333314 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.041416 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.041416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7652 %
Double Excitation Contribution : 4.2348 %
||T1||/||T2|| : 4.7554
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 | | 0.329159 |
| 2 3 | 2 1 | 81 | | 0.590610 |
| 3 2 | 1 1 | 49 | | 0.329167 |
| 3 2 | 2 1 | 50 | | 0.590624 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.043140 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.043140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041157
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4999116878 13.6032890078
2 0.5281870068 14.3726995773
3 0.7088555985 19.2889420412
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.565742888273832
@@ 4 2 -112.537467569256734
@@ 4 3 -112.356798977537096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1746 %
Double Excitation Contribution (+/-): 0.2016 % / 0.6238 %
||T1||/||T2|| : 10.9614
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 | | 0.579301 |
| 2 3 | 2 1 | 81 | | -0.354154 |
| 3 2 | 1 1 | 49 | | 0.579245 |
| 3 2 | 2 1 | 50 | | -0.354112 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003913 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003828 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.003741 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.003727 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005180 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.006059 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004028 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.003856 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.003691 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.003727 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006058 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.003855 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005181 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004028 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.003691 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003828 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.003741 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003914 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004119 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004010 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.004124 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004565 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004135 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003723 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.006316 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005278 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004044 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.004854 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | (+) 37912 | 0.003932 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004345 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.004284 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004158 |
| 4 1 1 1 | 4 53 1 2 | 4 108 | (-) 38670 | 0.003711 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.003756 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004160 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.004119 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.004010 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.004125 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004566 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004136 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003724 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.006317 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005278 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004044 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.004853 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | (+) 44949 | 0.003932 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005643 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005526 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.004545 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005741 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.003817 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004448 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015837 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.004259 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012903 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005019 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009023 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005974 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.006997 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005644 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005528 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.004545 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005742 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.003816 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004448 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013582 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.004530 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010596 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.003932 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013579 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.004529 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009977 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010595 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.006044 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.003932 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.005459 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008048 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007155 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006143 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.003891 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015841 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.004260 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012904 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005019 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004345 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.004285 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004159 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.003756 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004161 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008050 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007156 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006145 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009977 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009024 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005974 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.006999 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006045 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (-) 45676 | 0.003712 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | 0.003892 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.005460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.003634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9574 %
Double Excitation Contribution (+/-): 0.2373 % / 0.8052 %
||T1||/||T2|| : 9.7425
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 | | -0.593765 |
| 2 3 | 2 1 | 81 | | 0.343026 |
| 3 2 | 1 1 | 49 | | 0.593802 |
| 3 2 | 2 1 | 50 | | -0.343042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005430 |
| 3 2 1 1 | 1 1 2 1 | 32 1 | (-) 32 | 0.005215 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.005667 |
| 3 2 1 1 | 1 1 3 1 | 63 1 | (-) 63 | 0.004432 |
| 3 2 1 1 | 1 1 1 2 | 1 32 | (-) 5085 | 0.005215 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.007686 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.004933 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005666 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.004932 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | 0.005467 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (-) 10169 | 0.004432 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.013090 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009207 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.009207 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.006030 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004119 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004119 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004119 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004119 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | 0.004885 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | -0.004885 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004352 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004251 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.004713 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004761 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004416 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.006408 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005511 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004155 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005194 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004460 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.004480 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004116 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004209 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004351 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004251 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.004715 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.004762 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004417 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006407 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005510 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004154 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005192 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006044 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005957 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.004911 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006180 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.004104 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004750 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.019764 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.005953 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014235 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005310 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009326 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006193 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.006947 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006045 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.005957 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004911 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006179 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004103 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.004749 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.015130 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005268 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011022 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004439 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015128 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.005268 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011132 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011024 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.007073 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004439 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.005977 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008641 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.008573 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006592 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004380 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.019766 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005953 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014232 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005309 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.004460 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.004480 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004116 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.004208 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.008641 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008572 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006592 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011130 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.009326 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.006192 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006947 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.007072 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004380 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.005977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6477 %
Double Excitation Contribution (+/-): 0.3710 % / 0.9812 %
||T1||/||T2|| : 8.5410
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 | | 0.350309 |
| 2 3 | 2 1 | 81 | | 0.592892 |
| 3 2 | 1 1 | 49 | | 0.350343 |
| 3 2 | 2 1 | 50 | | 0.592959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.004818 |
| 3 2 1 1 | 1 2 2 1 | 32 2 | (-) 196 | 0.004727 |
| 3 2 1 1 | 2 1 1 2 | 2 32 | (-) 5086 | -0.004726 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005813 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004819 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | -0.005813 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010347 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.010349 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.007394 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.005832 |
| 1 2 3 1 | 41 2 1 1 | 150 2 | (-) 314 | 0.005175 |
| 3 1 1 2 | 2 2 1 1 | 2 95 | (-) 15418 | -0.005175 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.007393 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.005831 |
| 4 1 2 2 | 4 17 1 1 | 97 110 | (-) 17973 | 0.004689 |
| 4 1 2 2 | 1 20 1 1 | 94 113 | (+) 18462 | 0.004780 |
| 4 1 2 2 | 1 20 1 1 | 94 113 | (-) 18462 | 0.004690 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.004839 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006263 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013488 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005413 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005831 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.008355 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005496 |
| 4 1 1 1 | 2 47 2 2 | 18 102 | (+) 38024 | 0.005092 |
| 4 1 1 1 | 2 47 2 2 | 18 102 | (-) 38024 | -0.005522 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (+) 38131 | 0.008380 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006321 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004768 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (+) 38136 | -0.004775 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.004834 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.005011 |
| 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | 0.004838 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.004838 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006263 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013487 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005414 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005830 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008353 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005495 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008528 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006994 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006297 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007322 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.004755 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.005134 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004952 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014563 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012131 |
| 3 1 2 1 | 21 47 1 2 | 69 102 | (-) 38075 | -0.009258 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | (+) 38077 | 0.008413 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.009553 |
| 3 1 2 1 | 26 47 1 2 | 74 102 | (-) 38080 | -0.005792 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.005870 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.007488 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.021154 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.017058 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | (-) 38190 | 0.006520 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.008527 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006993 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006295 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007319 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.004754 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.005134 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004953 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013197 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010627 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013196 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.015945 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.013035 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010631 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.005164 |
| 2 1 3 1 | 2 47 1 2 | 81 102 | (-) 38087 | 0.005066 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.019149 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.009797 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.015695 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (-) 38219 | -0.004716 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (+) 38220 | 0.006314 |
| 2 1 3 1 | 26 48 1 2 | 105 103 | (-) 38221 | 0.005571 |
| 2 1 3 1 | 28 48 1 2 | 107 103 | (-) 38223 | 0.004774 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014564 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012126 |
| 4 2 1 2 | 15 1 1 1 | 15 166 | (+) 45061 | 0.005092 |
| 4 2 1 2 | 15 1 1 1 | 15 166 | (-) 45061 | -0.005522 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (+) 45168 | 0.008379 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006321 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004768 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (+) 45173 | -0.004774 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.004834 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.005010 |
| 3 2 2 2 | 18 1 1 1 | 66 166 | (-) 45112 | -0.009257 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | (+) 45114 | 0.008412 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | -0.009551 |
| 3 2 2 2 | 23 1 1 1 | 71 166 | (-) 45117 | -0.005791 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.005870 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.007487 |
| 3 2 2 2 | 30 1 1 1 | 78 166 | (-) 45124 | 0.005066 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.015943 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.019147 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.015692 |
| 3 2 2 2 | 21 2 1 1 | 69 167 | (-) 45225 | -0.004716 |
| 3 2 2 2 | 23 2 1 1 | 71 167 | (-) 45227 | 0.005570 |
| 3 2 2 2 | 25 2 1 1 | 73 167 | (-) 45229 | 0.004774 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013031 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.009796 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.021152 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.017055 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | (-) 45258 | 0.006520 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (+) 45904 | 0.006313 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | -0.004837 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.005164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.004651
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 : -113.0656545760759570
Iter. 1: Coupled cluster CCSD energy : -113.0605721934630310
Iter. 2: Coupled cluster CCSD energy : -113.0668575769287258
Iter. 3: Coupled cluster CCSD energy : -113.0674440354043213
Iter. 4: Coupled cluster CCSD energy : -113.0674201381145565
Iter. 5: Coupled cluster CCSD energy : -113.0674371347705147
Iter. 6: Coupled cluster CCSD energy : -113.0674326284556059
Iter. 7: Coupled cluster CCSD energy : -113.0674321637182658
Iter. 8: Coupled cluster CCSD energy : -113.0674319902099398
Iter. 9: Coupled cluster CCSD energy : -113.0674319015038947
Iter. 10: Coupled cluster CCSD energy : -113.0674318841202961
Iter. 11: Coupled cluster CCSD energy : -113.0674318754468288
CCSD energy converged to within 0.10D-07 is -113.067431875447
Final 2-norm of the CC vector function: 1.75288986D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.0656545761
Total CCSD energy: -113.0674318754
+--------------------------------------------+
! 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 0.4637203148 12.6184716515
2 0.5010586589 13.6344996797
3 0.5264887170 14.3264867619
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.603711560663342
@@ 1 2 -112.566373216523161
@@ 1 3 -112.540943158396914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4566 %
Double Excitation Contribution : 5.5434 %
||T1||/||T2|| : 4.1279
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 | | 0.954720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065441 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070500 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.055999 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.082015 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.082015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194378
Printed all double excitations greater than 0.047089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4585 %
Double Excitation Contribution : 4.5415 %
||T1||/||T2|| : 4.5846
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 | | 0.955366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058568 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092382 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.068354 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.053387 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.053387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6809 %
Double Excitation Contribution : 5.3191 %
||T1||/||T2|| : 4.2190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.579339 |
| 2 2 | 2 1 | 167 | | -0.341890 |
| 3 3 | 1 1 | 197 | | -0.579339 |
| 3 3 | 2 1 | 198 | | 0.341890 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.049219 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.049219 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.060438 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.060438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046126
--------------------------
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 0.4332282743 11.7887410235
2 0.4571045837 12.4384484525
3 0.4727870708 12.8651906338
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.634203601113882
@@ 1 2 -112.610327291698724
@@ 1 3 -112.594644804620103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.2084 % / 0.9511 %
||T1||/||T2|| : 9.2328
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 | | 0.844352 |
| 1 1 | 2 3 | 112 | | -0.465439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.022214 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.034276 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.034276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0922 %
Double Excitation Contribution (+/-): 0.3090 % / 0.5988 %
||T1||/||T2|| : 10.4476
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 | | 0.333041 |
| 1 1 | 2 3 | 112 | | 0.314803 |
| 2 2 | 1 1 | 166 | | -0.493699 |
| 2 2 | 2 1 | 167 | | 0.317241 |
| 3 3 | 1 1 | 197 | | -0.493700 |
| 3 3 | 2 1 | 198 | | 0.317241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021686 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.020817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8075 %
Double Excitation Contribution (+/-): 0.2011 % / 0.9915 %
||T1||/||T2|| : 9.1025
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 | | 0.354121 |
| 1 1 | 2 3 | 112 | | 0.796319 |
| 2 2 | 1 1 | 166 | | 0.259507 |
| 3 3 | 1 1 | 197 | | 0.259507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037438 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.025819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
*******************************************************************************
--------------------------
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 0.3808979858 10.3647614351
2 0.5243154168 14.2673482551
3 0.5927911161 16.1306668170
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.686533889696165
@@ 2 2 -112.543116458598007
@@ 2 3 -112.474640759326832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6927 %
Double Excitation Contribution : 5.3073 %
||T1||/||T2|| : 4.2240
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 | | 0.887992 |
| 2 1 | 2 3 | 64 | | -0.338285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054020 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055863 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.049872 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.063785 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.058443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3617 %
Double Excitation Contribution : 4.6383 %
||T1||/||T2|| : 4.5343
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 | | 0.356310 |
| 2 1 | 2 3 | 64 | | 0.883551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054250 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084610 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.054111 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.066170 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.047962 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.043928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1726 %
Double Excitation Contribution : 6.8274 %
||T1||/||T2|| : 3.6942
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 | | 0.830842 |
| 2 1 | 2 2 | 33 | | -0.403144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060483 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.052430 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.081934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.193052
Printed all double excitations greater than 0.052258
*******************************************************************************
--------------------------
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 0.2937761984 7.9940570062
2 0.5045885546 13.7305530266
3 0.5448931904 14.8272979564
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.773655677053142
@@ 2 2 -112.562843320869291
@@ 2 3 -112.522538685083845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.1375 % / 0.7124 %
||T1||/||T2|| : 10.8014
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 | | 0.823301 |
| 2 1 | 2 3 | 64 | | -0.516878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019609 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021535 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.019168 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.022300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6429 %
Double Excitation Contribution (+/-): 0.2077 % / 1.1495 %
||T1||/||T2|| : 8.5255
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 | | 0.529274 |
| 2 1 | 2 3 | 64 | | 0.820354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024533 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.039623 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028606 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution (+/-): 0.3370 % / 1.2807 %
||T1||/||T2|| : 7.7984
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 | | 0.815602 |
| 2 1 | 2 2 | 33 | | -0.501223 |
| 2 1 | 3 2 | 34 | | -0.202809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025438
*******************************************************************************
--------------------------
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 0.3808979858 10.3647614351
2 0.5243154168 14.2673482551
3 0.5927911161 16.1306668170
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.686533889696136
@@ 3 2 -112.543116458597908
@@ 3 3 -112.474640759326803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6927 %
Double Excitation Contribution : 5.3073 %
||T1||/||T2|| : 4.2240
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 | | 0.887992 |
| 3 1 | 2 3 | 64 | | -0.338285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054020 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055863 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.063785 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058443 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.049872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3617 %
Double Excitation Contribution : 4.6383 %
||T1||/||T2|| : 4.5343
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 | | 0.356310 |
| 3 1 | 2 3 | 64 | | 0.883551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054250 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084610 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.054111 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.047962 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.066170 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.043928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1726 %
Double Excitation Contribution : 6.8274 %
||T1||/||T2|| : 3.6942
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 | | 0.830842 |
| 3 1 | 2 2 | 33 | | -0.403144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.081934 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.052430 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.193052
Printed all double excitations greater than 0.052258
*******************************************************************************
--------------------------
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 0.2937761984 7.9940570062
2 0.5045885546 13.7305530266
3 0.5448931904 14.8272979564
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.773655677053114
@@ 3 2 -112.562843320869206
@@ 3 3 -112.522538685083816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.1375 % / 0.7124 %
||T1||/||T2|| : 10.8014
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 | | 0.823301 |
| 3 1 | 2 3 | 64 | | -0.516878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019609 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021535 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.019168 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.022300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6429 %
Double Excitation Contribution (+/-): 0.2077 % / 1.1495 %
||T1||/||T2|| : 8.5255
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 | | 0.529274 |
| 3 1 | 2 3 | 64 | | 0.820354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.039623 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024533 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028606 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution (+/-): 0.3370 % / 1.2807 %
||T1||/||T2|| : 7.7984
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 | | 0.815602 |
| 3 1 | 2 2 | 33 | | -0.501223 |
| 3 1 | 3 2 | 34 | | -0.202809 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.030600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025438
*******************************************************************************
--------------------------
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 0.5221636602 14.2087959769
2 0.5264886443 14.3264847821
3 0.7091489922 19.2969256881
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.545268215293248
@@ 4 2 -112.540943231150806
@@ 4 3 -112.358282883272992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0555 %
Double Excitation Contribution : 3.9445 %
||T1||/||T2|| : 4.9348
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 | | 0.579077 |
| 2 3 | 2 1 | 81 | | -0.346212 |
| 3 2 | 1 1 | 49 | | -0.579077 |
| 3 2 | 2 1 | 50 | | 0.346212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.011741 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.011741 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | 0.008366 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011449 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.019724 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | 0.011251 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014328 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.009848 |
| 1 2 3 1 | 5 1 1 1 | 114 1 | 114 | -0.008036 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | -0.008366 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011449 |
| 1 2 3 1 | 45 1 1 1 | 154 1 | 154 | 0.008036 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.019724 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011251 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014327 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.009848 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | 0.008366 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.019724 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014328 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011449 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011251 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.009848 |
| 3 1 1 2 | 1 6 1 1 | 1 99 | 16073 | -0.008036 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.008366 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.019724 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014327 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011449 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | 0.011251 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.009848 |
| 3 1 1 2 | 1 37 1 1 | 1 130 | 21157 | -0.008036 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.009227 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.009899 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.012956 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.012700 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.011168 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013017 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.011166 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009206 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.008471 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | 38136 | 0.008825 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009690 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | 0.009728 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.009227 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009899 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.012956 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.012700 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.011168 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.012956 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009206 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.010366 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.010253 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.036963 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.015827 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.028682 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.011682 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024549 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.018954 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.018599 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.010366 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.010253 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.036963 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.018522 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.023069 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.012956 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009206 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.036963 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.018522 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.023069 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021854 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.018954 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013479 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.010553 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.036963 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.015827 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.028682 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.011682 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013017 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.011166 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009206 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.008471 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | 45173 | -0.008825 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | -0.009690 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009728 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021854 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.018954 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013479 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.010553 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024549 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.018954 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.018599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.007944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8061 %
Double Excitation Contribution : 6.1939 %
||T1||/||T2|| : 3.8917
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 | | 0.576640 |
| 2 3 | 2 1 | 81 | | -0.340337 |
| 3 2 | 1 1 | 49 | | 0.576641 |
| 3 2 | 2 1 | 50 | | -0.340337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.077299 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.060157 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.060157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.193707
Printed all double excitations greater than 0.049775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1711 %
Double Excitation Contribution : 5.8289 %
||T1||/||T2|| : 4.0194
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 | | 0.341185 |
| 2 3 | 2 1 | 81 | | 0.569169 |
| 3 2 | 1 1 | 49 | | 0.341193 |
| 3 2 | 2 1 | 50 | | 0.569182 |
| 4 1 | 1 3 | 33 | | -0.206017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.081658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194084
Printed all double excitations greater than 0.048286
*******************************************************************************
--------------------------
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 0.4926493465 13.4056706473
2 0.5159180864 14.0388452699
3 0.7051746070 19.1887771660
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.574782528988607
@@ 4 2 -112.551513789047689
@@ 4 3 -112.362257268453050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9989 %
Double Excitation Contribution (+/-): 0.1702 % / 0.8309 %
||T1||/||T2|| : 9.9444
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 | | 0.574832 |
| 2 3 | 2 1 | 81 | | -0.358117 |
| 3 2 | 1 1 | 49 | | 0.574832 |
| 3 2 | 2 1 | 50 | | -0.358117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005017 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005017 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004475 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005725 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.004916 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005483 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004486 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004218 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005671 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009262 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005620 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006686 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.004900 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004218 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009262 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006686 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005671 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005620 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.004900 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005483 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005725 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004486 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.004916 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004475 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005120 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004802 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006308 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007165 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.006367 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004267 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005387 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | (+) 37912 | 0.004141 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.004641 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.006934 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.005981 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.004506 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004875 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004510 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004616 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005091 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005020 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005120 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004802 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006308 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007165 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006367 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004267 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005387 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | (+) 44949 | 0.004141 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.004468 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005138 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.004947 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.017784 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.006926 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014638 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004027 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005431 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011265 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007258 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008690 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.004468 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005138 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.004947 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012775 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006030 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010039 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012775 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006030 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.007120 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010039 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.004460 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009226 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.008871 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006860 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.017784 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.006926 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014638 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004027 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005431 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.004641 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.006934 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.005981 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.004506 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004875 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004510 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004616 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005091 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005020 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009226 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.008871 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006860 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.007120 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011265 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007258 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.008690 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.004002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 0.1949 % / 1.5151 %
||T1||/||T2|| : 7.5815
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 | | -0.585386 |
| 2 3 | 2 1 | 81 | | 0.349947 |
| 3 2 | 1 1 | 49 | | 0.585386 |
| 3 2 | 2 1 | 50 | | -0.349947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.039526 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030863 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.030862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3484 %
Double Excitation Contribution (+/-): 0.2905 % / 1.3611 %
||T1||/||T2|| : 7.7167
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 | | 0.357320 |
| 2 3 | 2 1 | 81 | | 0.589534 |
| 3 2 | 1 1 | 49 | | 0.357331 |
| 3 2 | 2 1 | 50 | | 0.589554 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030285 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025703
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 : -113.0674318754468288
Iter. 1: Coupled cluster CC3 energy : -113.0821302482112429
Iter. 2: Coupled cluster CC3 energy : -113.0817276756885263
Iter. 3: Coupled cluster CC3 energy : -113.0820944303560367
Iter. 4: Coupled cluster CC3 energy : -113.0821730277731234
Iter. 5: Coupled cluster CC3 energy : -113.0821622424363255
Iter. 6: Coupled cluster CC3 energy : -113.0821639913686738
Iter. 7: Coupled cluster CC3 energy : -113.0821640834567887
Iter. 8: Coupled cluster CC3 energy : -113.0821640641035373
Iter. 9: Coupled cluster CC3 energy : -113.0821640425777446
Iter. 10: Coupled cluster CC3 energy : -113.0821640427519981
CC3 energy converged to within 0.10D-07 is -113.082164042752
Final 2-norm of the CC vector function: 1.98326025D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.0674318754
Total CC3 energy: -113.0821640428
+--------------------------------------------+
! 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= 0.526489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577644021 12.4564030229
2 0.4964509504 13.5091175525
3 0.5236268311 14.2486108838
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.624399640662432
@@ 1 2 -112.585713092359001
@@ 1 3 -112.558537211649266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0862 %
Double Excitation Contribution : 6.9138 %
||T1||/||T2|| : 3.6693
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 | | 0.948377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077032 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076484 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057755 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094384 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192962
Printed all double excitations greater than 0.052588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5775 %
Double Excitation Contribution : 5.4225 %
||T1||/||T2|| : 4.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.952711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064123 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.098920 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.069658 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.062134 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.062134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194502
Printed all double excitations greater than 0.046572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3048 %
Double Excitation Contribution : 6.6952 %
||T1||/||T2|| : 3.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.576662 |
| 2 2 | 2 1 | 167 | | -0.336176 |
| 3 3 | 1 1 | 197 | | -0.576662 |
| 3 3 | 2 1 | 198 | | 0.336176 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.053993 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.053993 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074004 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.074004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051750
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= 0.523627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457771 12.456575
2 0.496455 13.509235
3 0.523630 14.248704
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.558533784312473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0861 %
Double Excitation Contribution : 6.9139 %
||T1||/||T2|| : 3.6693
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 | | 0.948378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077032 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076485 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057755 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094384 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192962
Printed all double excitations greater than 0.052588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5775 %
Double Excitation Contribution : 5.4225 %
||T1||/||T2|| : 4.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.952711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064124 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.098919 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.069658 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.062134 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.062134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194502
Printed all double excitations greater than 0.046572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3048 %
Double Excitation Contribution : 6.6952 %
||T1||/||T2|| : 3.7331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.576662 |
| 2 2 | 2 1 | 167 | | -0.336176 |
| 3 3 | 1 1 | 197 | | -0.576662 |
| 3 3 | 2 1 | 198 | | 0.336176 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.053993 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.053993 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074004 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.074004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051750
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= 0.496455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457861 12.459036
2 0.496519 13.510958
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.585645454531388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1015 %
Double Excitation Contribution : 6.8985 %
||T1||/||T2|| : 3.6737
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 | | 0.948460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076855 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076394 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057735 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094253 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192978
Printed all double excitations greater than 0.052530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5872 %
Double Excitation Contribution : 5.4128 %
||T1||/||T2|| : 4.1803
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 | | 0.952752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064042 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.098827 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.069642 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.062037 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.062037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194512
Printed all double excitations greater than 0.046531
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457982 12.462326
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457982 12.462319
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.624182246082881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1214 %
Double Excitation Contribution : 6.8786 %
||T1||/||T2|| : 3.6794
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 | | 0.948555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076639 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076275 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057712 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094086 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052454
--------------------------
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= 0.472787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4283129254 11.6549875738
2 0.4571278175 12.4390806747
3 0.4694289536 12.7738116151
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.653851117400762
@@ 1 2 -112.625036225264864
@@ 1 3 -112.612735089172588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5495 %
Double Excitation Contribution (+/-): 0.2624 % / 1.1881 %
||T1||/||T2|| : 8.2427
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 | | 0.857190 |
| 1 1 | 2 3 | 112 | | -0.446171 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039683 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.3614 % / 0.7499 %
||T1||/||T2|| : 9.4332
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 | | 0.325891 |
| 1 1 | 2 3 | 112 | | 0.437592 |
| 2 2 | 1 1 | 166 | | -0.461706 |
| 2 2 | 2 1 | 167 | | 0.297417 |
| 3 3 | 1 1 | 197 | | -0.461707 |
| 3 3 | 2 1 | 198 | | 0.297417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028446 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.023271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5862 %
Double Excitation Contribution (+/-): 0.2787 % / 1.1351 %
||T1||/||T2|| : 8.3505
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 | | 0.288921 |
| 1 1 | 2 3 | 112 | | 0.742063 |
| 2 2 | 1 1 | 166 | | 0.333765 |
| 2 2 | 2 1 | 167 | | -0.199747 |
| 3 3 | 1 1 | 197 | | 0.333765 |
| 3 3 | 2 1 | 198 | | -0.199747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037871 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.024801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023781
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= 0.469429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428317 11.655105
2 0.457127 12.439051
3 0.469430 12.773847
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 -112.612733776650700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5495 %
Double Excitation Contribution (+/-): 0.2624 % / 1.1881 %
||T1||/||T2|| : 8.2427
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 | | 0.857188 |
| 1 1 | 2 3 | 112 | | -0.446170 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039683 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.3614 % / 0.7499 %
||T1||/||T2|| : 9.4333
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 | | 0.325880 |
| 1 1 | 2 3 | 112 | | 0.437471 |
| 2 2 | 1 1 | 166 | | -0.461750 |
| 2 2 | 2 1 | 167 | | 0.297441 |
| 3 3 | 1 1 | 197 | | -0.461750 |
| 3 3 | 2 1 | 198 | | 0.297441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028441 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.023273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5861 %
Double Excitation Contribution (+/-): 0.2786 % / 1.1353 %
||T1||/||T2|| : 8.3503
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 | | 0.288982 |
| 1 1 | 2 3 | 112 | | 0.742158 |
| 2 2 | 1 1 | 166 | | 0.333672 |
| 2 2 | 2 1 | 167 | | -0.199687 |
| 3 3 | 1 1 | 197 | | 0.333673 |
| 3 3 | 2 1 | 198 | | -0.199687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037877 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.024804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023781
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= 0.457127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428353 11.656080
2 0.457123 12.438948
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.625041100657512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5507 %
Double Excitation Contribution (+/-): 0.2622 % / 1.1871 %
||T1||/||T2|| : 8.2462
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 | | 0.857154 |
| 1 1 | 2 3 | 112 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039662 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.3614 % / 0.7499 %
||T1||/||T2|| : 9.4330
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 | | 0.326096 |
| 1 1 | 2 3 | 112 | | 0.437361 |
| 2 2 | 1 1 | 166 | | -0.461737 |
| 2 2 | 2 1 | 167 | | 0.297423 |
| 3 3 | 1 1 | 197 | | -0.461738 |
| 3 3 | 2 1 | 198 | | 0.297423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028444 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.023273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021084
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428429 11.658148
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.653734956293590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5532 %
Double Excitation Contribution (+/-): 0.2617 % / 1.1851 %
||T1||/||T2|| : 8.2533
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 | | 0.857166 |
| 1 1 | 2 3 | 112 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039619 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024057
*******************************************************************************
--------------------------
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= 0.592791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3771581075 10.2629941706
2 0.5195788846 14.1384606567
3 0.5889400261 16.0258733270
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.705005935270108
@@ 2 2 -112.562585158135448
@@ 2 3 -112.493224016647062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4676 %
Double Excitation Contribution : 6.5324 %
||T1||/||T2|| : 3.7826
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 | | 0.886830 |
| 2 1 | 2 3 | 64 | | -0.326665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063407 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061525 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058941 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.074388 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.068320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2220 %
Double Excitation Contribution : 5.7780 %
||T1||/||T2|| : 4.0382
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 | | 0.345236 |
| 2 1 | 2 3 | 64 | | 0.882230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065312 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096419 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.076143 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1456 %
Double Excitation Contribution : 9.8544 %
||T1||/||T2|| : 3.0245
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 | | 0.814325 |
| 2 1 | 2 2 | 33 | | -0.402384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079221 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.069393 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103699 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.065123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189890
Printed all double excitations greater than 0.062783
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= 0.588940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377167 10.263247
2 0.519588 14.138703
3 0.588946 16.026024
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.493218466316904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4677 %
Double Excitation Contribution : 6.5323 %
||T1||/||T2|| : 3.7827
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 | | 0.886825 |
| 2 1 | 2 3 | 64 | | -0.326674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063406 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061523 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058941 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.074388 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.068320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2220 %
Double Excitation Contribution : 5.7780 %
||T1||/||T2|| : 4.0382
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 | | 0.345237 |
| 2 1 | 2 3 | 64 | | 0.882228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065311 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096420 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.076143 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1494 %
Double Excitation Contribution : 9.8506 %
||T1||/||T2|| : 3.0252
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 | | 0.814341 |
| 2 1 | 2 2 | 33 | | -0.402391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079190 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.069381 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103665 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.065105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189894
Printed all double excitations greater than 0.062771
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= 0.519588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377352 10.268265
2 0.519777 14.143843
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= 0.519777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377351 10.268253
2 0.519776 14.143832
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 -112.562387755272297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4954 %
Double Excitation Contribution : 6.5046 %
||T1||/||T2|| : 3.7913
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 | | 0.886863 |
| 2 1 | 2 3 | 64 | | -0.326890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063091 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061367 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058733 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.074194 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.068116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2546 %
Double Excitation Contribution : 5.7454 %
||T1||/||T2|| : 4.0503
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 | | 0.345456 |
| 2 1 | 2 3 | 64 | | 0.882285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064905 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096051 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056381 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.075911 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194170
Printed all double excitations greater than 0.047939
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377702 10.277807
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377702 10.277787
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.704462311477457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5468 %
Double Excitation Contribution : 6.4532 %
||T1||/||T2|| : 3.8074
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 | | 0.886969 |
| 2 1 | 2 3 | 64 | | -0.327192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.062571 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061095 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058367 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.073798 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.067730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193439
Printed all double excitations greater than 0.050806
*******************************************************************************
--------------------------
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= 0.544893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917403239 7.9386580426
2 0.5000794348 13.6078536366
3 0.5434856718 14.7889974271
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.790423718875118
@@ 2 2 -112.582084607923548
@@ 2 3 -112.538678370984826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.1648 % / 0.8688 %
||T1||/||T2|| : 9.7855
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 | | 0.826097 |
| 2 1 | 2 3 | 64 | | -0.511837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022693 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.2578 % / 1.4202 %
||T1||/||T2|| : 7.6547
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 | | 0.523563 |
| 2 1 | 2 3 | 64 | | 0.822762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.028237 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.026366 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.046434 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032820 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7399 %
Double Excitation Contribution (+/-): 0.4802 % / 1.7799 %
||T1||/||T2|| : 6.5762
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 | | 0.812894 |
| 2 1 | 2 2 | 33 | | -0.498406 |
| 2 1 | 3 2 | 34 | | -0.206528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039709 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.030798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030067
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= 0.543486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291742 7.938716
2 0.500081 13.607893
3 0.543480 14.788851
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.538683759352921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.1648 % / 0.8688 %
||T1||/||T2|| : 9.7855
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 | | 0.826096 |
| 2 1 | 2 3 | 64 | | -0.511838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022693 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.2578 % / 1.4202 %
||T1||/||T2|| : 7.6547
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 | | 0.523562 |
| 2 1 | 2 3 | 64 | | 0.822763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.028237 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.026366 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.046434 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032820 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7399 %
Double Excitation Contribution (+/-): 0.4802 % / 1.7799 %
||T1||/||T2|| : 6.5762
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 | | 0.812894 |
| 2 1 | 2 2 | 33 | | -0.498406 |
| 2 1 | 3 2 | 34 | | -0.206528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039709 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.030798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030067
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= 0.500081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291839 7.941335
2 0.500189 13.610832
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= 0.500189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291839 7.941331
2 0.500189 13.610829
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 -112.581975256997808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.1645 % / 0.8673 %
||T1||/||T2|| : 9.7935
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 | | 0.826067 |
| 2 1 | 2 3 | 64 | | -0.511896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022760 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023561 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022672 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3262 %
Double Excitation Contribution (+/-): 0.2570 % / 1.4167 %
||T1||/||T2|| : 7.6645
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 | | 0.523592 |
| 2 1 | 2 3 | 64 | | 0.822769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.028190 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.026326 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.046364 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032759 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025875
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292271 7.953095
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292270 7.953080
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.789893729332150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9782 %
Double Excitation Contribution (+/-): 0.1634 % / 0.8584 %
||T1||/||T2|| : 9.8420
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 | | 0.825966 |
| 2 1 | 2 3 | 64 | | -0.512108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022519 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023411 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022497 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020217
*******************************************************************************
--------------------------
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= 0.592791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3771581075 10.2629941706
2 0.5195788846 14.1384606567
3 0.5889400261 16.0258733270
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.705005935270123
@@ 3 2 -112.562585158135064
@@ 3 3 -112.493224016647076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4676 %
Double Excitation Contribution : 6.5324 %
||T1||/||T2|| : 3.7826
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 | | 0.886830 |
| 3 1 | 2 3 | 64 | | -0.326665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063407 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061525 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074388 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.068320 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2220 %
Double Excitation Contribution : 5.7780 %
||T1||/||T2|| : 4.0382
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 | | 0.345236 |
| 3 1 | 2 3 | 64 | | 0.882230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065312 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096419 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055530 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.076143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1456 %
Double Excitation Contribution : 9.8544 %
||T1||/||T2|| : 3.0245
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 | | 0.814325 |
| 3 1 | 2 2 | 33 | | -0.402384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103699 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.065123 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069393 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.079221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189890
Printed all double excitations greater than 0.062783
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= 0.588940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377167 10.263247
2 0.519588 14.138703
3 0.588946 16.026024
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.493218466316918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4677 %
Double Excitation Contribution : 6.5323 %
||T1||/||T2|| : 3.7827
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 | | 0.886825 |
| 3 1 | 2 3 | 64 | | -0.326674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063406 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061523 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074388 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.068320 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2220 %
Double Excitation Contribution : 5.7780 %
||T1||/||T2|| : 4.0382
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 | | 0.345237 |
| 3 1 | 2 3 | 64 | | 0.882228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065311 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096420 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055531 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.076143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1494 %
Double Excitation Contribution : 9.8506 %
||T1||/||T2|| : 3.0252
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 | | 0.814341 |
| 3 1 | 2 2 | 33 | | -0.402391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103665 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.065105 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069381 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.079190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189894
Printed all double excitations greater than 0.062771
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= 0.519588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377352 10.268265
2 0.519777 14.143843
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= 0.519777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377351 10.268253
2 0.519776 14.143832
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 -112.562387755271928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4954 %
Double Excitation Contribution : 6.5046 %
||T1||/||T2|| : 3.7913
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 | | 0.886863 |
| 3 1 | 2 3 | 64 | | -0.326890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063091 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061367 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074194 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.068116 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193386
Printed all double excitations greater than 0.051008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2546 %
Double Excitation Contribution : 5.7454 %
||T1||/||T2|| : 4.0503
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 | | 0.345456 |
| 3 1 | 2 3 | 64 | | 0.882285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064905 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096051 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056381 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055351 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.075911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194170
Printed all double excitations greater than 0.047939
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377702 10.277807
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377702 10.277787
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.704462311477485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5468 %
Double Excitation Contribution : 6.4532 %
||T1||/||T2|| : 3.8074
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 | | 0.886969 |
| 3 1 | 2 3 | 64 | | -0.327192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.062571 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061095 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.073798 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.067730 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193439
Printed all double excitations greater than 0.050806
*******************************************************************************
--------------------------
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= 0.544893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917403239 7.9386580426
2 0.5000794348 13.6078536366
3 0.5434856718 14.7889974271
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.790423718875132
@@ 3 2 -112.582084607923207
@@ 3 3 -112.538678370984840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.1648 % / 0.8688 %
||T1||/||T2|| : 9.7855
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 | | 0.826097 |
| 3 1 | 2 3 | 64 | | -0.511837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022693 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.2578 % / 1.4202 %
||T1||/||T2|| : 7.6547
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 | | 0.523563 |
| 3 1 | 2 3 | 64 | | 0.822762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.046434 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.026366 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.028237 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032820 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7399 %
Double Excitation Contribution (+/-): 0.4802 % / 1.7799 %
||T1||/||T2|| : 6.5762
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 | | 0.812894 |
| 3 1 | 2 2 | 33 | | -0.498406 |
| 3 1 | 3 2 | 34 | | -0.206528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030798 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030067
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= 0.543486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291742 7.938716
2 0.500081 13.607893
3 0.543480 14.788851
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.538683759352935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.1648 % / 0.8688 %
||T1||/||T2|| : 9.7855
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 | | 0.826096 |
| 3 1 | 2 3 | 64 | | -0.511838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022693 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3220 %
Double Excitation Contribution (+/-): 0.2578 % / 1.4202 %
||T1||/||T2|| : 7.6547
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 | | 0.523562 |
| 3 1 | 2 3 | 64 | | 0.822763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.046434 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.026366 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.028237 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032820 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7399 %
Double Excitation Contribution (+/-): 0.4802 % / 1.7799 %
||T1||/||T2|| : 6.5762
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 | | 0.812894 |
| 3 1 | 2 2 | 33 | | -0.498406 |
| 3 1 | 3 2 | 34 | | -0.206528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030798 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030067
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= 0.500081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291839 7.941335
2 0.500189 13.610832
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= 0.500189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291839 7.941331
2 0.500189 13.610829
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 -112.581975256997467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.1645 % / 0.8673 %
||T1||/||T2|| : 9.7935
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 | | 0.826067 |
| 3 1 | 2 3 | 64 | | -0.511896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022760 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023561 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022672 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3262 %
Double Excitation Contribution (+/-): 0.2570 % / 1.4167 %
||T1||/||T2|| : 7.6645
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 | | 0.523592 |
| 3 1 | 2 3 | 64 | | 0.822769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.046364 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.026326 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.028190 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032759 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025875
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292271 7.953095
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292270 7.953080
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.789893729332164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9782 %
Double Excitation Contribution (+/-): 0.1634 % / 0.8584 %
||T1||/||T2|| : 9.8420
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 | | 0.825966 |
| 3 1 | 2 3 | 64 | | -0.512108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022519 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023411 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022497 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020217
*******************************************************************************
--------------------------
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= 0.709149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5201864169 14.1549924522
2 0.5232351933 14.2379538759
3 0.7052981147 19.1921379827
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.561977625809007
@@ 4 2 -112.558928849495828
@@ 4 3 -112.376865928014112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1582 %
Double Excitation Contribution : 4.8418 %
||T1||/||T2|| : 4.4332
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 | | 0.577909 |
| 2 3 | 2 1 | 81 | | -0.341796 |
| 3 2 | 1 1 | 49 | | -0.577909 |
| 3 2 | 2 1 | 50 | | 0.341796 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.044352 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.044352 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.044352 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.044352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9550 %
Double Excitation Contribution : 8.0450 %
||T1||/||T2|| : 3.3809
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 | | 0.572501 |
| 2 3 | 2 1 | 81 | | -0.333600 |
| 3 2 | 1 1 | 49 | | 0.572501 |
| 3 2 | 2 1 | 50 | | -0.333600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.101789 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074643 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.074643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191786
Printed all double excitations greater than 0.056727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0824 %
Double Excitation Contribution : 8.9176 %
||T1||/||T2|| : 3.1959
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 | | 0.340495 |
| 2 3 | 2 1 | 81 | | 0.538678 |
| 3 2 | 1 1 | 49 | | 0.340494 |
| 3 2 | 2 1 | 50 | | 0.538678 |
| 4 1 | 1 3 | 33 | | -0.284540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.073390 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.073390 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.108681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190874
Printed all double excitations greater than 0.059725
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= 0.705298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520190 14.155095
2 0.523243 14.238156
3 0.705301 19.192211
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.376863232114616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1582 %
Double Excitation Contribution : 4.8418 %
||T1||/||T2|| : 4.4332
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 | | 0.577909 |
| 2 3 | 2 1 | 81 | | -0.341796 |
| 3 2 | 1 1 | 49 | | -0.577909 |
| 3 2 | 2 1 | 50 | | 0.341796 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.044352 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.044352 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.044352 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.044352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9551 %
Double Excitation Contribution : 8.0449 %
||T1||/||T2|| : 3.3809
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 | | 0.572504 |
| 2 3 | 2 1 | 81 | | -0.333594 |
| 3 2 | 1 1 | 49 | | 0.572504 |
| 3 2 | 2 1 | 50 | | -0.333595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.101789 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074642 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.074642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.191786
Printed all double excitations greater than 0.056727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0823 %
Double Excitation Contribution : 8.9177 %
||T1||/||T2|| : 3.1959
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 | | 0.340478 |
| 2 3 | 2 1 | 81 | | 0.538688 |
| 3 2 | 1 1 | 49 | | 0.340477 |
| 3 2 | 2 1 | 50 | | 0.538687 |
| 4 1 | 1 3 | 33 | | -0.284541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.073392 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.073392 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.108682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190874
Printed all double excitations greater than 0.059725
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= 0.523243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520428 14.161559
2 0.523633 14.248791
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= 0.523633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520427 14.161549
2 0.523633 14.248773
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.558531258072477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2180 %
Double Excitation Contribution : 4.7820 %
||T1||/||T2|| : 4.4623
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 | | 0.578098 |
| 2 3 | 2 1 | 81 | | -0.341951 |
| 3 2 | 1 1 | 49 | | -0.578098 |
| 3 2 | 2 1 | 50 | | 0.341951 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.043817 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.043817 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.043817 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.043817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1006 %
Double Excitation Contribution : 7.8994 %
||T1||/||T2|| : 3.4146
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 | | 0.572908 |
| 2 3 | 2 1 | 81 | | -0.334031 |
| 3 2 | 1 1 | 49 | | 0.572908 |
| 3 2 | 2 1 | 50 | | -0.334031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.099696 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.073504 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.073504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191938
Printed all double excitations greater than 0.056212
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520430 14.161629
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.561733734378365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2180 %
Double Excitation Contribution : 4.7820 %
||T1||/||T2|| : 4.4623
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 | | 0.578098 |
| 2 3 | 2 1 | 81 | | -0.341951 |
| 3 2 | 1 1 | 49 | | -0.578098 |
| 3 2 | 2 1 | 50 | | 0.341951 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.043817 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.043817 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.043817 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.043817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043735
*******************************************************************************
--------------------------
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= 0.705175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4924245612 13.3995539298
2 0.5126131598 13.9489136424
3 0.7023708503 19.1124830642
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.589739481530216
@@ 4 2 -112.569550882953763
@@ 4 3 -112.379793192495384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.2046 % / 1.0211 %
||T1||/||T2|| : 8.9771
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 | | 0.576349 |
| 2 3 | 2 1 | 81 | | -0.354286 |
| 3 2 | 1 1 | 49 | | 0.576349 |
| 3 2 | 2 1 | 50 | | -0.354286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005304 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005304 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004710 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006320 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005526 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006254 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004899 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004654 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006060 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010554 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005975 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007492 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005160 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004654 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010554 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007492 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006060 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005975 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005160 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006254 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006320 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004899 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005526 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004710 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004843 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005341 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006050 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005785 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007257 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007867 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007174 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004696 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005924 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005166 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007936 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006363 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005114 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005234 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005003 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004820 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004486 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005428 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005274 |
| 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004567 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004843 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005341 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006050 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005785 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007257 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007867 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007174 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004696 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005924 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005441 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005927 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005935 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021421 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.008001 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016443 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005849 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013277 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008503 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009605 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005441 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005927 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005935 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015506 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006798 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011382 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015506 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006798 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008206 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011382 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005080 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010918 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010414 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007593 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021421 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.008001 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016443 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005849 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005166 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007936 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006363 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005114 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005234 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005003 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004820 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004486 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005428 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005274 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010918 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010414 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007593 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008206 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013277 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008503 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009605 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005080 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.004428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7157 %
Double Excitation Contribution (+/-): 0.2403 % / 2.0440 %
||T1||/||T2|| : 6.5404
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 | | -0.585391 |
| 2 3 | 2 1 | 81 | | 0.345546 |
| 3 2 | 1 1 | 49 | | 0.585391 |
| 3 2 | 2 1 | 50 | | -0.345546 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053258 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039151 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7115 %
Double Excitation Contribution (+/-): 0.3963 % / 1.8922 %
||T1||/||T2|| : 6.5343
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 | | 0.355060 |
| 2 3 | 2 1 | 81 | | 0.588103 |
| 3 2 | 1 1 | 49 | | 0.355069 |
| 3 2 | 2 1 | 50 | | 0.588118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.037524 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.037525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030256
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= 0.702371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492423 13.399504
2 0.512613 13.948907
3 0.702364 19.112307
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.379799677293789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.2046 % / 1.0211 %
||T1||/||T2|| : 8.9771
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 | | 0.576348 |
| 2 3 | 2 1 | 81 | | -0.354286 |
| 3 2 | 1 1 | 49 | | 0.576348 |
| 3 2 | 2 1 | 50 | | -0.354286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005304 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005304 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004710 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006320 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005526 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006255 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004899 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004654 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006060 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010554 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005975 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007492 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005160 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004654 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010554 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007492 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006060 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005975 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005160 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006255 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006320 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004899 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005526 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004710 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004843 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005341 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006050 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005785 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007257 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007867 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007174 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004696 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005924 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005166 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007936 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006363 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005114 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005234 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005003 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004820 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004486 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005428 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005274 |
| 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004567 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004843 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005341 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006050 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005785 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007257 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007867 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007174 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004696 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005924 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005441 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005927 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005935 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021421 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.008001 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016443 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005849 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013277 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008503 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009605 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005441 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005927 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005935 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015506 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006798 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011382 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015506 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006798 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008206 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011382 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005080 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010918 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010414 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007593 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021421 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.008001 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016443 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005849 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005166 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007936 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006363 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005114 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005234 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005003 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004820 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004486 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005428 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005274 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010918 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010414 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007593 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008206 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013277 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008503 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009605 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005080 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.004428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7157 %
Double Excitation Contribution (+/-): 0.2403 % / 2.0440 %
||T1||/||T2|| : 6.5404
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 | | -0.585391 |
| 2 3 | 2 1 | 81 | | 0.345546 |
| 3 2 | 1 1 | 49 | | 0.585391 |
| 3 2 | 2 1 | 50 | | -0.345546 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053258 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039151 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7115 %
Double Excitation Contribution (+/-): 0.3963 % / 1.8922 %
||T1||/||T2|| : 6.5343
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 | | 0.355058 |
| 2 3 | 2 1 | 81 | | 0.588105 |
| 3 2 | 1 1 | 49 | | 0.355067 |
| 3 2 | 2 1 | 50 | | 0.588120 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.037524 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.037525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030256
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= 0.512613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492570 13.403524
2 0.513029 13.960217
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= 0.513029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492571 13.403530
2 0.513029 13.960217
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.569135475983842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7897 %
Double Excitation Contribution (+/-): 0.2024 % / 1.0078 %
||T1||/||T2|| : 9.0348
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 | | 0.576354 |
| 2 3 | 2 1 | 81 | | -0.354432 |
| 3 2 | 1 1 | 49 | | 0.576354 |
| 3 2 | 2 1 | 50 | | -0.354432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005271 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005271 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004700 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006285 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005493 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006200 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004875 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004634 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006046 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010475 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005957 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007445 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005147 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004634 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010475 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007445 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006046 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005957 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005147 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006200 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006285 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004875 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005493 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004700 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004743 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005222 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005982 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005710 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007196 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007823 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007121 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004676 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005899 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005125 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007857 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006332 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005076 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005213 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004972 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004804 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004448 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005406 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005260 |
| 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004533 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004743 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005222 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005982 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005710 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007196 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007823 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007121 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004676 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005899 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005347 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005852 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005867 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021145 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.007917 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016339 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005833 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013127 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008409 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009554 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005347 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005852 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005867 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015274 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006724 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011303 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015274 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006724 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008142 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011303 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005046 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010786 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010302 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007554 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021145 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.007917 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016339 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005833 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005125 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007857 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006332 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005076 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005213 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004972 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004804 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004448 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005406 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005260 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010786 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010302 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007554 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008142 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013127 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008409 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009554 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005046 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7628 %
Double Excitation Contribution (+/-): 0.2374 % / 1.9998 %
||T1||/||T2|| : 6.6106
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 | | -0.585451 |
| 2 3 | 2 1 | 81 | | 0.345840 |
| 3 2 | 1 1 | 49 | | 0.585451 |
| 3 2 | 2 1 | 50 | | -0.345840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.052046 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038477 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.038477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029914
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492586 13.403949
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.589577975560317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7909 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0069 %
||T1||/||T2|| : 9.0393
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 | | 0.576355 |
| 2 3 | 2 1 | 81 | | -0.354446 |
| 3 2 | 1 1 | 49 | | 0.576355 |
| 3 2 | 2 1 | 50 | | -0.354446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005267 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005267 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004699 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006282 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005491 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006197 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004873 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004632 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006044 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010469 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005956 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007442 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005146 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004632 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010469 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007442 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006044 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005956 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005146 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006197 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006282 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004873 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005491 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004699 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004737 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005213 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005977 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005705 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007192 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007819 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007118 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004674 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005896 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005122 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007852 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006330 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005075 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005211 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004970 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004802 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004445 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005406 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005259 |
| 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004530 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004737 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005213 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005977 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005705 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007192 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007819 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007118 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004674 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005896 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005340 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005845 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005860 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021126 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.007914 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016330 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005831 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013122 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008404 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009551 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005340 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005845 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005860 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015256 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006722 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011295 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015256 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006722 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008133 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011295 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005040 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010780 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010295 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007551 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021126 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.007914 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016330 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005831 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005122 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007852 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006330 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005075 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005211 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004970 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004802 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004445 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005406 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005259 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010780 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010295 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007551 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008133 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013122 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008404 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009551 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005040 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.004398
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7037824100
Total MP2 energy: -113.0620678217
Total CC2 energy: -113.0656545761
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4646515 | 12.64381 | 101979.209 | 96.09 |
| ^1A1 | 2 | 0.5040159 | 13.71497 | 110618.693 | 97.10 |
| ^1A1 | 3 | 0.5386023 | 14.65611 | 118209.530 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4339458 | 11.80827 | 95240.093 | 99.14 |
| ^3A1 | 2 | 0.4625747 | 12.58730 | 101523.415 | 99.21 |
| ^3A1 | 3 | 0.4762964 | 12.96068 | 104534.965 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3841312 | 10.45274 | 84307.049 | 96.44 |
| ^1B1 | 2 | 0.5251351 | 14.28965 | 115253.839 | 96.66 |
| ^1B1 | 3 | 0.5899032 | 16.05208 | 129468.793 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2948788 | 8.02406 | 64718.408 | 99.39 |
| ^3B1 | 2 | 0.5068694 | 13.79262 | 111244.978 | 99.04 |
| ^3B1 | 3 | 0.5429498 | 14.77442 | 119163.705 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3841312 | 10.45274 | 84307.049 | 96.44 |
| ^1B2 | 2 | 0.5251351 | 14.28965 | 115253.839 | 96.66 |
| ^1B2 | 3 | 0.5899032 | 16.05208 | 129468.793 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2948788 | 8.02406 | 64718.408 | 99.39 |
| ^3B2 | 2 | 0.5068694 | 13.79262 | 111244.978 | 99.04 |
| ^3B2 | 3 | 0.5429498 | 14.77442 | 119163.705 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5287022 | 14.38672 | 116036.711 | 97.02 |
| ^1A2 | 2 | 0.5386023 | 14.65611 | 118209.534 | 96.56 |
| ^1A2 | 3 | 0.7134226 | 19.41322 | 156578.158 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4999117 | 13.60329 | 109717.932 | 99.17 |
| ^3A2 | 2 | 0.5281870 | 14.37270 | 115923.648 | 98.96 |
| ^3A2 | 3 | 0.7088556 | 19.28894 | 155575.820 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6010031075
2 ^1A1 -112.5616387200
3 ^1A1 -112.5270523217
1 ^3A1 -112.6317087800
2 ^3A1 -112.6030798580
3 ^3A1 -112.5893582255
1 ^1B1 -112.6815233917
2 ^1B1 -112.5405194408
3 ^1B1 -112.4757513458
1 ^3B1 -112.7707758106
2 ^3B1 -112.5587851551
3 ^3B1 -112.5227047804
1 ^1B2 -112.6815233917
2 ^1B2 -112.5405194408
3 ^1B2 -112.4757513458
1 ^3B2 -112.7707758106
2 ^3B2 -112.5587851551
3 ^3B2 -112.5227047804
1 ^1A2 -112.5369524124
2 ^1A2 -112.5270523060
3 ^1A2 -112.3522319884
1 ^3A2 -112.5657428883
2 ^3A2 -112.5374675693
3 ^3A2 -112.3567989775
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.0656545761
Total CCSD energy: -113.0674318754
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4637203 | 12.61847 | 101774.844 | 94.46 |
| ^1A1 | 2 | 0.5010587 | 13.63450 | 109969.663 | 95.46 |
| ^1A1 | 3 | 0.5264887 | 14.32649 | 115550.916 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4332283 | 11.78874 | 95082.615 | 98.84 |
| ^3A1 | 2 | 0.4571046 | 12.43845 | 100322.859 | 99.09 |
| ^3A1 | 3 | 0.4727871 | 12.86519 | 103764.767 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3808980 | 10.36476 | 83597.444 | 94.69 |
| ^1B1 | 2 | 0.5243154 | 14.26735 | 115073.932 | 95.36 |
| ^1B1 | 3 | 0.5927911 | 16.13067 | 130102.610 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2937762 | 7.99406 | 64476.422 | 99.15 |
| ^3B1 | 2 | 0.5045886 | 13.73055 | 110744.386 | 98.64 |
| ^3B1 | 3 | 0.5448932 | 14.82730 | 119590.231 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3808980 | 10.36476 | 83597.444 | 94.69 |
| ^1B2 | 2 | 0.5243154 | 14.26735 | 115073.932 | 95.36 |
| ^1B2 | 3 | 0.5927911 | 16.13067 | 130102.610 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2937762 | 7.99406 | 64476.422 | 99.15 |
| ^3B2 | 2 | 0.5045886 | 13.73055 | 110744.386 | 98.64 |
| ^3B2 | 3 | 0.5448932 | 14.82730 | 119590.231 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5221637 | 14.20880 | 114601.676 | 96.06 |
| ^1A2 | 2 | 0.5264886 | 14.32648 | 115550.900 | 93.81 |
| ^1A2 | 3 | 0.7091490 | 19.29693 | 155640.212 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4926493 | 13.40567 | 108124.033 | 99.00 |
| ^3A2 | 2 | 0.5159181 | 14.03885 | 113230.931 | 98.29 |
| ^3A2 | 3 | 0.7051746 | 19.18878 | 154767.935 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6037115607
2 ^1A1 -112.5663732165
3 ^1A1 -112.5409431584
1 ^3A1 -112.6342036011
2 ^3A1 -112.6103272917
3 ^3A1 -112.5946448046
1 ^1B1 -112.6865338897
2 ^1B1 -112.5431164586
3 ^1B1 -112.4746407593
1 ^3B1 -112.7736556771
2 ^3B1 -112.5628433209
3 ^3B1 -112.5225386851
1 ^1B2 -112.6865338897
2 ^1B2 -112.5431164586
3 ^1B2 -112.4746407593
1 ^3B2 -112.7736556771
2 ^3B2 -112.5628433209
3 ^3B2 -112.5225386851
1 ^1A2 -112.5452682153
2 ^1A2 -112.5409432312
3 ^1A2 -112.3582828833
1 ^3A2 -112.5747825290
2 ^3A2 -112.5515137890
3 ^3A2 -112.3622572685
Total SCF energy: -112.7037824100
Total RSTAR energy: -113.0674318754
Total CC3 energy: -113.0821640428
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4579818 | 12.46232 | 100515.385 | 93.12 |
| ^1A1 | 2 | 0.4965186 | 13.51096 | 108973.233 | 94.59 |
| ^1A1 | 3 | 0.5236303 | 14.24870 | 114923.557 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4284291 | 11.65815 | 94029.315 | 98.55 |
| ^3A1 | 2 | 0.4571229 | 12.43895 | 100326.888 | 98.89 |
| ^3A1 | 3 | 0.4694303 | 12.77385 | 103028.034 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3777017 | 10.27779 | 82895.947 | 93.55 |
| ^1B1 | 2 | 0.5197763 | 14.14383 | 114077.708 | 94.25 |
| ^1B1 | 3 | 0.5889456 | 16.02602 | 129258.612 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2922703 | 7.95308 | 64145.919 | 98.98 |
| ^3B1 | 2 | 0.5001888 | 13.61083 | 109778.748 | 98.33 |
| ^3B1 | 3 | 0.5434803 | 14.78885 | 119280.134 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3777017 | 10.27779 | 82895.947 | 93.55 |
| ^1B2 | 2 | 0.5197763 | 14.14383 | 114077.708 | 94.25 |
| ^1B2 | 3 | 0.5889456 | 16.02602 | 129258.612 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2922703 | 7.95308 | 64145.919 | 98.98 |
| ^3B2 | 2 | 0.5001888 | 13.61083 | 109778.748 | 98.33 |
| ^3B2 | 3 | 0.5434803 | 14.78885 | 119280.134 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5204303 | 14.16163 | 114221.249 | 95.22 |
| ^1A2 | 2 | 0.5236328 | 14.24877 | 114924.111 | 92.10 |
| ^1A2 | 3 | 0.7053008 | 19.19221 | 154795.634 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4925861 | 13.40395 | 108110.145 | 98.79 |
| ^3A2 | 2 | 0.5130286 | 13.96022 | 112596.755 | 97.76 |
| ^3A2 | 3 | 0.7023644 | 19.11231 | 154151.159 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6241822461
2 ^1A1 -112.5856454545
3 ^1A1 -112.5585337843
1 ^3A1 -112.6537349563
2 ^3A1 -112.6250411007
3 ^3A1 -112.6127337767
1 ^1B1 -112.7044623115
2 ^1B1 -112.5623877553
3 ^1B1 -112.4932184663
1 ^3B1 -112.7898937293
2 ^3B1 -112.5819752570
3 ^3B1 -112.5386837594
1 ^1B2 -112.7044623115
2 ^1B2 -112.5623877553
3 ^1B2 -112.4932184663
1 ^3B2 -112.7898937293
2 ^3B2 -112.5819752570
3 ^3B2 -112.5386837594
1 ^1A2 -112.5617337344
2 ^1A2 -112.5585312581
3 ^1A2 -112.3768632321
1 ^3A2 -112.5895779756
2 ^3A2 -112.5691354760
3 ^3A2 -112.3797996773
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 42358.452 10633.987
Date and time (Linux) : Wed Jan 22 18:12:56 2020
Host name : nazare081.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 46 minutes 9 seconds
Total wall time used in DALTON: 2 hours 57 minutes 17 seconds
Date and time (Linux) : Wed Jan 22 18:12:56 2020
Host name : nazare081.cluster
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