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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-26.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:15:05 2020
Host name : nazare070.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.07283455 Isotope 1
1 : 0.00000000 0.00000000 -2.52716545 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.854362 0.000000 1.000000 0.000000
IC 1.854362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 272535.31 MHz ( 9.090799 cm-1)
@ Nuclear repulsion energy : 6.538461538462 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -1.28897818 -3.27625552 -10.92841208
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.91 seconds
Total CPU time used in HERMIT: 2.24 seconds
Total wall time used in HERMIT: 0.57 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: 9 3 3 1
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
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
-0.291352 -0.222224 -0.140852 -0.019748
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:15:05 2020
Host name : nazare070.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 18
@ 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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -460.024854168 1.48D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003930
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.098775526 2.79D-01 -7.39D-02 5 2 2 0
Virial theorem: -V/T = 1.999386
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.104142812 8.24D-02 -5.37D-03 5 2 2 0
Virial theorem: -V/T = 2.000618
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.104771250 2.36D-02 -6.28D-04 5 2 2 0
Virial theorem: -V/T = 2.000263
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.104875002 6.08D-03 -1.04D-04 5 2 2 0
Virial theorem: -V/T = 2.000305
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.104882253 1.38D-03 -7.25D-06 5 2 2 0
Virial theorem: -V/T = 2.000308
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.104882541 3.39D-04 -2.88D-07 5 2 2 0
Virial theorem: -V/T = 2.000311
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.104882560 8.46D-05 -1.92D-08 5 2 2 0
Virial theorem: -V/T = 2.000310
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.104882561 9.43D-06 -9.96D-10 5 2 2 0
Virial theorem: -V/T = 2.000311
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.104882561 9.49D-07 -9.09D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.104882561345 9.49D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85308555 -10.57624361 -8.04316976 -1.09976491 -0.60359230
0.08651234 0.24464840 0.25537622 0.38876512 0.51865701
0.68528633 0.93959349 1.03397121 1.09417018 1.47682555
1.49913844 1.50577356 1.52969356 2.14603102 2.24673970
2.28113476 2.44140879 2.59547953 3.12165816 3.63077522
2 B1 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589
1.14056682 1.41349092 1.55934986 1.73753628 2.02307369
2.31253319 2.90456496 3.90964223 3.99975466 4.29702511
4.30521398 4.51213423 4.81030462 6.05648022 6.18575607
7.72723720 8.62879624
3 B2 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589
1.14056682 1.41349092 1.55934986 1.73753628 2.02307369
2.31253319 2.90456496 3.90964223 3.99975466 4.29702511
4.30521398 4.51213423 4.81030462 6.05648022 6.18575607
7.72723720 8.62879624
4 A2 0.51865701 1.47682555 1.50577356 2.28113476 3.94107660
3.99435347 4.02564802 4.33127123 6.55607922 8.19789413
8.71445569
E(LUMO) : 0.08651234 au (symmetry 1)
- E(HOMO) : -0.47422832 au (symmetry 3)
------------------------------------------
gap : 0.56074066 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.390 0.374
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.104882561345
@ Nuclear repulsion: 6.538461538462
@ Electronic energy: -466.643344099807
@ Final gradient norm: 0.000000948727
Date and time (Linux) : Wed Jan 22 19:15:06 2020
Host name : nazare070.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 H :s -0.0000 -0.0000 -0.0018 0.3178 0.6557 -0.4703 0.1640
2 H :s 0.0001 -0.0001 0.0005 -0.0124 -0.0230 -0.0576 -0.2641
3 H :s 0.0001 0.0001 0.0018 -0.0978 -0.0876 0.3735 1.9286
4 H :s 0.0000 0.0002 0.0005 -0.0829 -0.1263 -1.9821 -1.1109
5 H :pz -0.0001 -0.0003 -0.0002 0.0019 0.0055 -0.0488 -0.0267
6 H :pz 0.0003 0.0011 0.0005 0.0148 0.0059 0.2003 0.0859
7 H :pz 0.0000 0.0000 0.0005 0.0103 0.0174 -0.1787 -0.1997
10 H :dzz -0.0000 0.0000 -0.0001 0.0013 0.0012 -0.0020 -0.0116
11 H :dxx -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275
12 H :dyy -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275
13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0021 -0.0471 -0.1657
14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096
15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096
16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0206 -0.0162
17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0002 -0.0015
18 Cl :s 0.0024 -1.0037 0.0015 -0.0032 -0.0085 0.0108 -0.0287
19 Cl :s 0.0062 -0.0114 -0.0082 0.9382 -0.2731 0.2681 -0.1490
20 Cl :s 0.0012 0.0096 -0.0007 0.0214 0.0313 -0.1337 0.4584
21 Cl :s -0.0036 -0.0173 0.0005 -0.0397 -0.0181 -0.5696 -0.2514
22 Cl :s -0.0015 0.0009 0.0019 -0.0327 -0.1792 2.5140 -1.0111
23 Cl :pz -0.0027 -0.0051 0.9887 0.0061 0.0159 0.1368 -0.2873
24 Cl :pz -0.0090 -0.0279 -0.0361 -0.0590 -0.7276 0.0760 -0.8579
25 Cl :pz 0.0052 0.0180 0.0229 0.0015 -0.0075 -0.6285 1.5873
26 Cl :pz 0.0054 0.0168 0.0246 -0.0028 -0.0056 0.9560 -3.1603
27 Cl :pz 0.0020 0.0064 0.0076 0.0126 0.0546 -1.1161 1.3291
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167
30 Cl :dzz -0.0006 0.0004 -0.0009 0.0061 0.0234 -0.0227 0.0813
31 Cl :dxx -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899
32 Cl :dyy -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899
33 Cl :dzz 0.0001 0.0042 0.0051 -0.0003 -0.0112 0.0032 -0.0106
34 Cl :dxx -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500
35 Cl :dyy -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500
36 Cl :dzz -0.0001 0.0010 -0.0001 0.0078 0.0380 -0.1471 0.3122
37 Cl :fxxz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174
38 Cl :fyyz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0005 -0.0019 -0.1507 0.3743
45 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117
47 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117
48 Cl :g500 -0.0000 -0.0000 -0.0005 0.0014 0.0044 -0.0049 0.0234
Orbital 8 9 10 11 12 13 14
1 H :s 0.0991 0.2615 0.0000 -0.4338 -0.3210 -0.9558 -2.0592
2 H :s 0.0211 -0.0300 -0.0000 -0.2134 -0.0166 -0.1524 -1.3889
3 H :s -0.3851 -0.3086 0.0000 2.3325 -2.3364 -5.0079 6.3635
4 H :s 0.6698 -3.3158 -0.0000 -0.4570 0.4611 -2.3247 0.3037
5 H :pz -0.0487 -0.1809 0.0000 -0.4958 -0.0101 -0.3349 0.3561
6 H :pz 0.1756 0.6255 -0.0000 1.8040 0.0313 1.1383 -1.3850
7 H :pz -0.2933 -0.8497 0.0000 -1.1020 -1.3881 -4.7218 1.3939
8 H :dxx -0.0009 -0.0052 0.0005 -0.0069 -0.0050 -0.0151 -0.0183
9 H :dyy -0.0009 -0.0052 -0.0005 -0.0069 -0.0050 -0.0151 -0.0183
10 H :dzz 0.0008 0.0052 -0.0000 -0.0124 0.0017 0.0157 -0.0381
11 H :dxx 0.0037 -0.0116 -0.0041 -0.1128 -0.0060 -0.0075 -0.5077
12 H :dyy 0.0037 -0.0116 0.0041 -0.1128 -0.0060 -0.0075 -0.5077
13 H :dzz 0.0109 -0.0293 -0.0000 -0.1510 -0.1107 -0.4030 -0.5329
14 H :fxxz -0.0183 -0.0725 0.0008 -0.1774 -0.0051 -0.1311 0.1334
15 H :fyyz -0.0183 -0.0725 -0.0008 -0.1774 -0.0051 -0.1311 0.1334
16 H :fzzz -0.0159 -0.0621 0.0000 -0.1928 -0.0100 -0.1444 0.1174
17 Cl :s -0.0126 0.0066 0.0000 -0.0034 -0.0290 0.0126 -0.0035
18 Cl :s -0.2137 0.1137 0.0000 -0.0613 -0.5522 0.2513 -0.0674
19 Cl :s -0.3269 0.0656 -0.0000 -0.1973 -2.0661 1.0242 -0.1922
20 Cl :s 4.2631 -2.8338 -0.0000 1.7110 10.7469 -6.4524 1.5496
21 Cl :s -1.8571 -0.3584 0.0000 -1.0273 -11.1591 7.4584 -2.3338
22 Cl :s -11.2919 12.5220 0.0000 -3.6158 -14.2616 13.9312 -2.6832
23 Cl :pz 0.3171 0.7582 -0.0000 -0.3596 0.2817 0.0837 -0.9716
24 Cl :pz 1.4185 3.1291 -0.0000 -1.2067 0.6037 -0.1838 -3.1282
25 Cl :pz -1.7153 -3.5404 -0.0000 2.0435 -2.3303 -1.0411 5.7145
26 Cl :pz 3.2483 5.9156 0.0000 -4.1760 4.2743 -0.3662 -10.4141
27 Cl :pz -0.9516 -3.9432 0.0000 1.4078 -0.7588 -2.4375 2.2828
28 Cl :dxx 0.1163 -0.0705 -0.0682 0.0881 0.2885 -0.1441 0.0720
29 Cl :dyy 0.1163 -0.0705 0.0682 0.0881 0.2885 -0.1441 0.0720
30 Cl :dzz 0.1301 -0.0775 0.0000 -0.0671 0.2590 -0.0797 -0.0144
31 Cl :dxx 0.5681 -0.4010 -0.0527 0.2208 1.4339 -0.8862 0.1402
32 Cl :dyy 0.5681 -0.4010 0.0527 0.2208 1.4339 -0.8862 0.1402
33 Cl :dzz 0.5721 -0.3605 -0.0000 0.2588 1.4949 -0.9812 0.3203
34 Cl :dxx 1.9150 -1.7803 -0.4866 0.9759 3.4488 -2.5934 0.3298
35 Cl :dyy 1.9150 -1.7803 0.4866 0.9759 3.4488 -2.5934 0.3298
36 Cl :dzz 2.0963 -1.2836 -0.0000 0.1018 4.4120 -0.0607 0.3820
37 Cl :fxxz -0.0160 -0.0229 -0.0004 0.0181 -0.0321 -0.0211 0.0496
38 Cl :fyyz -0.0160 -0.0229 0.0004 0.0181 -0.0321 -0.0211 0.0496
39 Cl :fzzz -0.0093 -0.0074 -0.0000 0.0064 -0.0224 -0.0099 0.0311
40 Cl :fxxz -0.4238 -0.7732 0.0058 0.4993 -0.6598 -0.2572 1.4312
41 Cl :fyyz -0.4238 -0.7732 -0.0058 0.4993 -0.6598 -0.2572 1.4312
42 Cl :fzzz -0.4454 -0.8414 0.0000 0.5257 -0.7920 -0.6085 1.4797
43 Cl :g500 0.0330 -0.0170 0.0084 0.0127 0.0824 -0.0370 0.0252
44 Cl :g500 0.0660 -0.0339 -0.0000 0.0254 0.1648 -0.0741 0.0503
45 Cl :g500 0.0645 -0.0480 0.0070 0.0256 0.1438 -0.0824 0.0044
46 Cl :g500 0.0330 -0.0170 -0.0084 0.0127 0.0824 -0.0370 0.0252
47 Cl :g500 0.0645 -0.0480 -0.0070 0.0256 0.1438 -0.0824 0.0044
48 Cl :g500 0.0315 -0.0283 0.0000 0.0131 0.0742 -0.0043 0.0003
Orbital 15
28 Cl :dxx 0.4621
29 Cl :dyy -0.4621
31 Cl :dxx -0.8063
32 Cl :dyy 0.8063
34 Cl :dxx -0.5095
35 Cl :dyy 0.5095
40 Cl :fxxz 0.0168
41 Cl :fyyz -0.0168
43 Cl :g500 0.1497
45 Cl :g500 0.1507
46 Cl :g500 -0.1497
47 Cl :g500 -0.1507
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801
2 H :px -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814
3 H :px -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213
4 H :dxz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170
5 H :dxz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155
6 H :fxxx -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
7 H :fxyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
8 H :fxzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717
9 Cl :px -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995
10 Cl :px 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963
11 Cl :px 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655
12 Cl :px 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647
13 Cl :px -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062
14 Cl :dxz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414
15 Cl :dxz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121
16 Cl :dxz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870
17 Cl :fxxx -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
18 Cl :fxyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
19 Cl :fxzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121
20 Cl :fxxx -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
21 Cl :fxyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
22 Cl :fxzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181
23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.6567 -2.1552 -0.2522 0.0779
2 H :px -0.0000 2.5318 8.2208 0.9709 -0.3525
3 H :px 0.0000 -1.5446 -1.5190 -0.2871 -1.3717
4 H :dxz -0.0000 0.0079 0.0211 0.0060 0.1604
5 H :dxz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337
6 H :fxxx -0.0008 -0.2451 -0.8176 -0.0945 0.0260
7 H :fxyy 0.0024 -0.2451 -0.8176 -0.0945 0.0260
8 H :fxzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178
9 Cl :px -0.0000 0.1810 -0.2886 0.9872 0.0950
10 Cl :px -0.0000 0.5363 -1.0760 4.6014 0.3198
11 Cl :px 0.0000 -0.5648 1.7723 -11.3602 0.1679
12 Cl :px 0.0000 0.4870 -3.5615 30.8052 -0.9061
13 Cl :px 0.0000 0.1619 0.7128 -2.6715 0.1147
14 Cl :dxz -0.0000 0.5023 0.2186 0.0419 -0.3360
15 Cl :dxz 0.0000 -0.7805 -0.3034 -0.0717 0.5561
16 Cl :dxz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809
17 Cl :fxxx 0.0216 0.0158 0.0062 -0.1849 0.0262
18 Cl :fxyy -0.0649 0.0158 0.0062 -0.1849 0.0262
19 Cl :fxzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762
20 Cl :fxxx -0.2167 -0.2162 0.5920 -4.1953 0.0527
21 Cl :fxyy 0.6501 -0.2162 0.5920 -4.1953 0.0527
22 Cl :fxzz -0.0000 0.6393 0.0643 -4.1859 0.9753
23 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851
24 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851
25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801
2 H :py -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814
3 H :py -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213
4 H :dyz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170
5 H :dyz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155
6 H :fxxy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
7 H :fyyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594
8 H :fyzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717
9 Cl :py -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995
10 Cl :py 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963
11 Cl :py 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655
12 Cl :py 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647
13 Cl :py -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062
14 Cl :dyz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414
15 Cl :dyz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121
16 Cl :dyz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870
17 Cl :fxxy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
18 Cl :fyyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030
19 Cl :fyzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121
20 Cl :fxxy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
21 Cl :fyyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906
22 Cl :fyzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181
23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489
25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.6567 -2.1552 -0.2522 0.0779
2 H :py -0.0000 2.5318 8.2208 0.9709 -0.3525
3 H :py 0.0000 -1.5446 -1.5190 -0.2871 -1.3717
4 H :dyz -0.0000 0.0079 0.0211 0.0060 0.1604
5 H :dyz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337
6 H :fxxy 0.0024 -0.2451 -0.8176 -0.0945 0.0260
7 H :fyyy -0.0008 -0.2451 -0.8176 -0.0945 0.0260
8 H :fyzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178
9 Cl :py -0.0000 0.1810 -0.2886 0.9872 0.0950
10 Cl :py -0.0000 0.5363 -1.0760 4.6014 0.3198
11 Cl :py 0.0000 -0.5648 1.7723 -11.3602 0.1679
12 Cl :py 0.0000 0.4870 -3.5615 30.8052 -0.9061
13 Cl :py 0.0000 0.1619 0.7128 -2.6715 0.1147
14 Cl :dyz -0.0000 0.5023 0.2186 0.0419 -0.3360
15 Cl :dyz 0.0000 -0.7805 -0.3034 -0.0717 0.5561
16 Cl :dyz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809
17 Cl :fxxy -0.0649 0.0158 0.0062 -0.1849 0.0262
18 Cl :fyyy 0.0216 0.0158 0.0062 -0.1849 0.0262
19 Cl :fyzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762
20 Cl :fxxy 0.6501 -0.2162 0.5920 -4.1953 0.0527
21 Cl :fyyy -0.2167 -0.2162 0.5920 -4.1953 0.0527
22 Cl :fyzz -0.0000 0.6393 0.0643 -4.1859 0.9753
23 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851
24 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851
25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0010 -0.0032 0.0351 -0.1394 -0.0000 0.0333 0.0248
2 H :dxy 0.0083 0.0103 -0.2339 1.1256 0.0000 -0.1995 -0.2156
3 H :fxyz -0.0015 -0.0065 0.0139 -0.0066 0.0000 0.1268 0.0962
4 Cl :dxy 0.1363 -0.9241 -0.0332 0.0150 0.0000 -0.3010 0.2390
5 Cl :dxy 0.1054 1.6126 0.0743 -0.0326 -0.0000 -1.7756 1.7162
6 Cl :dxy 0.9731 1.0190 0.1019 -0.2668 0.0000 -0.4084 0.4636
7 Cl :fxyz 0.0007 0.0080 -0.0944 -0.0364 0.0000 -0.2403 -0.2876
8 Cl :fxyz -0.0116 -0.0336 0.9613 0.5858 -0.0000 0.0814 0.0937
9 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 -0.2887 0.2420 -0.3719
10 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 0.2887 0.2420 -0.3719
11 Cl :g500 -0.0139 -0.3013 -0.0150 0.0527 0.0000 0.7085 0.1549
Orbital 8 9 10
1 H :dxy 0.0062 0.0983 -1.2413
2 H :dxy -0.2391 0.1785 0.7167
3 H :fxyz -0.0026 1.0470 0.1507
4 Cl :dxy 0.0099 0.0818 -0.2553
5 Cl :dxy 0.0019 -0.0529 0.8936
6 Cl :dxy 0.0600 -0.0182 -0.1199
7 Cl :fxyz 1.2181 0.0442 -0.0508
8 Cl :fxyz -0.7589 0.2202 0.1782
9 Cl :g500 -0.0404 0.0346 -0.0784
10 Cl :g500 -0.0404 0.0346 -0.0784
11 Cl :g500 0.2201 -0.3026 -0.1568
Total CPU time used in SIRIUS : 1.46 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 19:15:06 2020
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.4610480581436605
Iter. 1: Coupled cluster CC2 energy : -460.4610087186110263
Iter. 2: Coupled cluster CC2 energy : -460.4623336588298343
Iter. 3: Coupled cluster CC2 energy : -460.4624420367350126
Iter. 4: Coupled cluster CC2 energy : -460.4623980429025778
Iter. 5: Coupled cluster CC2 energy : -460.4624002264409910
Iter. 6: Coupled cluster CC2 energy : -460.4624015045555439
Iter. 7: Coupled cluster CC2 energy : -460.4624011154384675
Iter. 8: Coupled cluster CC2 energy : -460.4624010722700973
Iter. 9: Coupled cluster CC2 energy : -460.4624010898573943
Iter. 10: Coupled cluster CC2 energy : -460.4624010928188227
CC2 energy converged to within 0.10D-07 is -460.462401092819
Final 2-norm of the CC vector function: 1.11801820D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1048825613
Total MP2 energy: -460.4610480581
Total CC2 energy: -460.4624010928
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4331620409 11.7869387191
2 0.5089494716 13.8492196148
3 0.5522022753 15.0261882738
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.029239051956779
@@ 1 2 -459.953451621230897
@@ 1 3 -459.910198817557387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8879 %
Double Excitation Contribution : 3.1121 %
||T1||/||T2|| : 5.5796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.919754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.042757 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044111 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.037182 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.037182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2993 %
Double Excitation Contribution : 2.7007 %
||T1||/||T2|| : 6.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.684204 |
| 3 3 | 1 2 | 285 | | 0.684204 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047351 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3606 %
Double Excitation Contribution : 3.6394 %
||T1||/||T2|| : 5.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.256252 |
| 1 1 | 2 5 | 174 | | 0.308963 |
| 1 1 | 3 5 | 175 | | 0.456622 |
| 2 2 | 1 2 | 239 | | 0.511445 |
| 3 3 | 1 2 | 285 | | 0.511445 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041504 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.041504 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.058108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038154
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3317893963 9.0284487399
2 0.4752119878 12.9311759804
3 0.4953158268 13.4782292673
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.130611696503308
@@ 1 2 -459.987189105049993
@@ 1 3 -459.967085266055051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3734 %
Double Excitation Contribution (+/-): 0.1763 % / 0.4503 %
||T1||/||T2|| : 12.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.864780 |
| 1 1 | 2 5 | 174 | | -0.362450 |
| 1 1 | 4 5 | 176 | | -0.280884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2771 %
Double Excitation Contribution (+/-): 0.2815 % / 0.4414 %
||T1||/||T2|| : 11.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.661988 |
| 3 3 | 1 2 | 285 | | 0.661988 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1231 %
Double Excitation Contribution (+/-): 0.2341 % / 0.6428 %
||T1||/||T2|| : 10.6318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.674159 |
| 3 3 | 1 2 | 285 | | -0.674159 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693918621 7.3305254626
2 0.4278911902 11.6435115772
3 0.4732758060 12.8784897946
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.193009230718701
@@ 2 2 -460.034509902594721
@@ 2 3 -459.989125286808815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3706 %
Double Excitation Contribution : 3.6294 %
||T1||/||T2|| : 5.1530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.922170 |
| 1 2 | 2 2 | 160 | | -0.242280 |
| 1 2 | 4 2 | 162 | | -0.210314 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.064636 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.039595 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.049397 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.040145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4007 %
Double Excitation Contribution : 3.5993 %
||T1||/||T2|| : 5.1752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.246480 |
| 1 2 | 2 2 | 160 | | 0.800792 |
| 1 2 | 3 2 | 161 | | 0.487450 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.039679 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.038422 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.045435 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6235 %
Double Excitation Contribution : 3.3765 %
||T1||/||T2|| : 5.3494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.488624 |
| 1 2 | 3 2 | 161 | | 0.842871 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.065848 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.048271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036750
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476101213 6.7378141457
2 0.4078114460 11.0971139415
3 0.4644888974 12.6393858488
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.214790971492391
@@ 2 2 -460.054589646850559
@@ 2 3 -459.997912195406002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0306 %
Double Excitation Contribution (+/-): 0.2275 % / 0.7419 %
||T1||/||T2|| : 10.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.910346 |
| 1 2 | 2 2 | 160 | | -0.297777 |
| 1 2 | 4 2 | 162 | | -0.240084 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.027202 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9906 %
Double Excitation Contribution (+/-): 0.2877 % / 0.7217 %
||T1||/||T2|| : 9.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.287550 |
| 1 2 | 2 2 | 160 | | 0.763673 |
| 1 2 | 3 2 | 161 | | 0.536741 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.020771 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.020349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.3020 % / 0.7686 %
||T1||/||T2|| : 9.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.528622 |
| 1 2 | 3 2 | 161 | | 0.824430 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.025423 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693918621 7.3305254626
2 0.4278911902 11.6435115772
3 0.4732758060 12.8784897946
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.193009230718644
@@ 3 2 -460.034509902594664
@@ 3 3 -459.989125286808758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3706 %
Double Excitation Contribution : 3.6294 %
||T1||/||T2|| : 5.1530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.922170 |
| 1 3 | 2 2 | 182 | | -0.242280 |
| 1 3 | 4 2 | 184 | | -0.210314 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.049397 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.064636 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.039595 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.040145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4007 %
Double Excitation Contribution : 3.5993 %
||T1||/||T2|| : 5.1752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.246480 |
| 1 3 | 2 2 | 182 | | 0.800792 |
| 1 3 | 3 2 | 183 | | 0.487450 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.039679 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058788 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.045435 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.038422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6235 %
Double Excitation Contribution : 3.3765 %
||T1||/||T2|| : 5.3494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.488624 |
| 1 3 | 3 2 | 183 | | 0.842871 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.048271 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.065848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036750
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476101213 6.7378141457
2 0.4078114460 11.0971139415
3 0.4644888974 12.6393858488
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.214790971492391
@@ 3 2 -460.054589646850502
@@ 3 3 -459.997912195405945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0306 %
Double Excitation Contribution (+/-): 0.2275 % / 0.7419 %
||T1||/||T2|| : 10.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.910346 |
| 1 3 | 2 2 | 182 | | -0.297777 |
| 1 3 | 4 2 | 184 | | -0.240084 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025161 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.027202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9906 %
Double Excitation Contribution (+/-): 0.2877 % / 0.7217 %
||T1||/||T2|| : 9.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.287550 |
| 1 3 | 2 2 | 182 | | 0.763673 |
| 1 3 | 3 2 | 183 | | 0.536741 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.020771 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.020349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.3020 % / 0.7686 %
||T1||/||T2|| : 9.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.528622 |
| 1 3 | 3 2 | 183 | | 0.824430 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.023423 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.025423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089494435 13.8492188514
2 0.5117635770 13.9257953171
3 0.5511898253 14.9986381085
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.953451649285057
@@ 4 2 -459.950637515867015
@@ 4 3 -459.911211267532849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8039 %
Double Excitation Contribution : 3.1961 %
||T1||/||T2|| : 5.5035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682457 |
| 3 2 | 1 2 | 79 | | 0.682464 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050390 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044064 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044064 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9577 %
Double Excitation Contribution : 3.0423 %
||T1||/||T2|| : 5.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.676842 |
| 3 2 | 1 2 | 79 | | 0.676845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041400 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041400 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041399 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1368 %
Double Excitation Contribution : 2.8632 %
||T1||/||T2|| : 5.8246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.673149 |
| 3 2 | 2 2 | 80 | | -0.673162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008280 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007085 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008281 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010325 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008807 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007085 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008807 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009275 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012537 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027949 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.010833 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012193 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027949 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012193 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.007452 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | 0.006862 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.015136 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.007452 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015135 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.007284 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027948 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.007452 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012192 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015135 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009275 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.007284 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012536 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027948 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.007452 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.010832 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | -0.006862 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012192 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.015135 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.012235 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007222 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010776 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007224 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007224 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.012234 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.012234 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007222 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007222 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.012234 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007222 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010776 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.007224 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010776 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010776 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | -0.007224 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008634 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.007224 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.020917 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009292 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014072 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.016510 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009012 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009077 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.008635 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.018635 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011818 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.006893 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011383 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.007644 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.012651 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008756 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.008435 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011812 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.009587 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014671 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007612 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.010863 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.028972 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009851 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.006817 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014396 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011812 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007667 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008022 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008107 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014671 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007612 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008634 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.010863 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012291 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009050 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.008859 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014671 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.006866 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007612 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019816 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009851 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012296 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011812 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008250 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007134 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011812 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.007224 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.010864 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.010864 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.020916 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009292 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014072 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.016510 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009011 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009076 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.008634 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.006817 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014396 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011812 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007666 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.018634 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011818 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.006893 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011382 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008250 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007134 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011812 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011812 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.009587 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019816 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009851 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008022 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008107 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012290 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009050 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.008859 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014671 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.006866 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007612 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012296 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011812 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.028972 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009851 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.007644 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.012651 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008756 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.008435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.006768
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4953151656 13.4782112771
2 0.5130447817 13.9606586721
3 0.5283353326 14.3767357272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.967085927184314
@@ 4 2 -459.949356311107692
@@ 4 3 -459.934065760215503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1231 %
Double Excitation Contribution (+/-): 0.2341 % / 0.6428 %
||T1||/||T2|| : 10.6317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674156 |
| 3 2 | 1 2 | 79 | | 0.674157 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019110 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9915 %
Double Excitation Contribution (+/-): 0.2468 % / 0.7618 %
||T1||/||T2|| : 9.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.685690 |
| 3 2 | 1 2 | 79 | | -0.685688 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024206 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.1962 % / 0.5672 %
||T1||/||T2|| : 11.4009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.666761 |
| 3 2 | 2 2 | 80 | | 0.666767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003961 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003901 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003961 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005016 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004256 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003900 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005016 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004256 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004305 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008338 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004959 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005673 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012963 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005897 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.003617 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004823 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006867 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.003637 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005673 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012962 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005897 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006867 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.003616 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.003637 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004304 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008338 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004822 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004959 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.004739 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004549 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006477 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003537 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003645 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005912 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006477 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003566 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003537 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003644 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005308 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003572 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004549 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005308 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004433 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.003572 |
| 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | 0.003525 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.004738 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004031 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.011126 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.009570 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006457 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004223 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004538 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006689 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007555 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007701 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003689 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004379 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003520 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004351 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.004225 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005036 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008512 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.003503 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005416 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005208 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003792 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004737 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004138 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003605 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005775 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.013742 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003801 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006438 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004177 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003845 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004026 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.003921 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005164 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007251 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005846 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004357 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.004194 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006253 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007193 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003753 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009538 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004012 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003799 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004140 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005927 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005813 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003735 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004032 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005161 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005771 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.011127 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.009572 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006457 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004223 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004537 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006689 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007555 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007701 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003689 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004379 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003520 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004351 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.004225 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006438 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004177 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005035 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008510 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.003502 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005414 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005207 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003734 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007251 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009539 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004013 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003845 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004026 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.003922 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005845 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004357 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.004193 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006253 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007193 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003753 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005927 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005813 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.013742 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003801 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003792 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003798 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004736 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004140 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004138 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003495
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4624010928188227
Iter. 1: Coupled cluster CCSD energy : -460.4715109899398158
Iter. 2: Coupled cluster CCSD energy : -460.4764913713427745
Iter. 3: Coupled cluster CCSD energy : -460.4764703082400388
Iter. 4: Coupled cluster CCSD energy : -460.4764472078732069
Iter. 5: Coupled cluster CCSD energy : -460.4764606139214038
Iter. 6: Coupled cluster CCSD energy : -460.4764610638805493
Iter. 7: Coupled cluster CCSD energy : -460.4764606376804750
Iter. 8: Coupled cluster CCSD energy : -460.4764608087895112
Iter. 9: Coupled cluster CCSD energy : -460.4764607849676281
Iter. 10: Coupled cluster CCSD energy : -460.4764607680363042
Iter. 11: Coupled cluster CCSD energy : -460.4764607666780876
CCSD energy converged to within 0.10D-07 is -460.476460766678
Final 2-norm of the CC vector function: 1.58134522D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.4624010928
Total CCSD energy: -460.4764607667
+--------------------------------------------+
! 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: 108415
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 0.4305223298 11.7151085282
2 0.5058350682 13.7644723880
3 0.5495358314 14.9536306447
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.045938436839094
@@ 1 2 -459.970625698467245
@@ 1 3 -459.926924935300804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5758 %
Double Excitation Contribution : 4.4242 %
||T1||/||T2|| : 4.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.907300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.055509 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053694 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.046140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3856 %
Double Excitation Contribution : 3.6144 %
||T1||/||T2|| : 5.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.679306 |
| 3 3 | 1 2 | 285 | | 0.679306 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.051884 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0809 %
Double Excitation Contribution : 3.9191 %
||T1||/||T2|| : 4.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.674716 |
| 3 3 | 2 2 | 286 | | 0.674716 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016296 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.011963 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.011399 |
| 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008174 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.023959 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.019995 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.009869 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.012981 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008087 |
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.008606 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.014296 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.019185 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.012818 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009385 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011595 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016296 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.011963 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.011399 |
| 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008174 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.023959 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.019995 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.009869 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.012981 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008087 |
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.008606 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.014296 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.019185 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.012818 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009385 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011595 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.012299 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034840 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012149 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010709 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.018159 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.021076 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015062 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.019285 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008651 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.008991 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020498 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020498 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009836 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009836 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.012299 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034840 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012149 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010709 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.018159 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.021076 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015062 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.019285 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008651 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.008991 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008883 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.031061 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.010696 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012494 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008662 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.008945 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013228 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.015038 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019079 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013889 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013018 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.008267 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009624 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.032262 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.015784 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.008454 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.018314 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.009801 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.013121 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.018081 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010342 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010094 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.011821 |
| 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.020453 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.020530 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008883 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.031061 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.010696 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012494 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008662 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.008945 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.032262 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.015784 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.008454 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.018314 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013228 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.015038 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019079 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013889 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013018 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.008267 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009624 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.020530 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.009801 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.013121 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.018081 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010342 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010094 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.011821 |
| 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.020453 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020810 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011727 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012212 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020810 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011727 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012212 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016111 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008519 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008519 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.011855 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.011855 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.007919
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.3290167851 8.9530021517
2 0.4732243827 12.8770904957
3 0.4928482340 13.4110826523
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.147443981549259
@@ 1 2 -460.003236383958324
@@ 1 3 -459.983612532690017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1653 %
Double Excitation Contribution (+/-): 0.1778 % / 0.6569 %
||T1||/||T2|| : 10.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.861768 |
| 1 1 | 2 5 | 174 | | -0.365224 |
| 1 1 | 4 5 | 176 | | -0.283193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.020240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.2981 % / 0.5896 %
||T1||/||T2|| : 10.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653251 |
| 2 2 | 2 2 | 240 | | -0.223073 |
| 3 3 | 1 2 | 285 | | 0.653251 |
| 3 3 | 2 2 | 286 | | -0.223073 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9352 %
Double Excitation Contribution (+/-): 0.2117 % / 0.8530 %
||T1||/||T2|| : 9.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.669341 |
| 2 2 | 2 2 | 240 | | -0.199294 |
| 3 3 | 1 2 | 285 | | -0.669341 |
| 3 3 | 2 2 | 286 | | 0.199294 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020638
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.2656798456 7.2295163556
2 0.4257648204 11.5856501107
3 0.4718275045 12.8390795069
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.210780921072114
@@ 2 2 -460.050695946289579
@@ 2 3 -460.004633262136622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6391 %
Double Excitation Contribution : 5.3609 %
||T1||/||T2|| : 4.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907340 |
| 1 2 | 2 2 | 160 | | -0.255925 |
| 1 2 | 4 2 | 162 | | -0.215524 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.049081 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.086089 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.052000 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.051793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4385 %
Double Excitation Contribution : 4.5615 %
||T1||/||T2|| : 4.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.263703 |
| 1 2 | 2 2 | 160 | | 0.776378 |
| 1 2 | 3 2 | 161 | | 0.507105 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045909 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.050521 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8564 %
Double Excitation Contribution : 4.1436 %
||T1||/||T2|| : 4.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.506090 |
| 1 2 | 3 2 | 161 | | 0.825801 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069695 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.047499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040712
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.2450645459 6.6685455146
2 0.4060883748 11.0502267907
3 0.4633665229 12.6088444857
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.231396220782131
@@ 2 2 -460.070372391849162
@@ 2 3 -460.013094243739602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7074 %
Double Excitation Contribution (+/-): 0.1913 % / 1.1013 %
||T1||/||T2|| : 8.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.903528 |
| 1 2 | 2 2 | 160 | | -0.308276 |
| 1 2 | 4 2 | 162 | | -0.244662 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.036270 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024275 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.2490 % / 0.9233 %
||T1||/||T2|| : 9.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.296338 |
| 1 2 | 2 2 | 160 | | 0.746435 |
| 1 2 | 3 2 | 161 | | 0.553909 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.024451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.2571 % / 0.9575 %
||T1||/||T2|| : 9.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.543584 |
| 1 2 | 3 2 | 161 | | 0.811412 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027346 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.024000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.2656798456 7.2295163556
2 0.4257648204 11.5856501107
3 0.4718275045 12.8390795069
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.210780921071830
@@ 3 2 -460.050695946289352
@@ 3 3 -460.004633262136338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6391 %
Double Excitation Contribution : 5.3609 %
||T1||/||T2|| : 4.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907340 |
| 1 3 | 2 2 | 182 | | -0.255925 |
| 1 3 | 4 2 | 184 | | -0.215524 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.049081 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.051793 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.086089 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.052000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4385 %
Double Excitation Contribution : 4.5615 %
||T1||/||T2|| : 4.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.263703 |
| 1 3 | 2 2 | 182 | | 0.776378 |
| 1 3 | 3 2 | 183 | | 0.507105 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060028 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.050521 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8564 %
Double Excitation Contribution : 4.1436 %
||T1||/||T2|| : 4.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.506090 |
| 1 3 | 3 2 | 183 | | 0.825801 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.047499 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040712
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.2450645459 6.6685455146
2 0.4060883748 11.0502267907
3 0.4633665229 12.6088444857
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.231396220781960
@@ 3 2 -460.070372391848935
@@ 3 3 -460.013094243739317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7074 %
Double Excitation Contribution (+/-): 0.1913 % / 1.1013 %
||T1||/||T2|| : 8.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.903528 |
| 1 3 | 2 2 | 182 | | -0.308276 |
| 1 3 | 4 2 | 184 | | -0.244662 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026884 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.036270 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.2490 % / 0.9233 %
||T1||/||T2|| : 9.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.296338 |
| 1 3 | 2 2 | 182 | | 0.746435 |
| 1 3 | 3 2 | 183 | | 0.553909 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.024451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.2571 % / 0.9575 %
||T1||/||T2|| : 9.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.543584 |
| 1 3 | 3 2 | 183 | | 0.811412 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.024000 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5058354904 13.7644838767
2 0.5084629073 13.8359795280
3 0.5458041583 14.8520866543
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.970625276264343
@@ 4 2 -459.967997859342688
@@ 4 3 -459.930656608398692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7998 %
Double Excitation Contribution : 4.2002 %
||T1||/||T2|| : 4.7758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.677240 |
| 3 2 | 1 2 | 79 | | 0.677240 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056827 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046623 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.046623 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9837 %
Double Excitation Contribution : 4.0163 %
||T1||/||T2|| : 4.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.670511 |
| 3 2 | 1 2 | 79 | | 0.670511 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.043595 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043595 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043595 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.043595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9101 %
Double Excitation Contribution : 4.0899 %
||T1||/||T2|| : 4.8426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.665209 |
| 3 2 | 2 2 | 80 | | -0.665207 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008185 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008185 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009908 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010508 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009908 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010508 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012659 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014948 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033085 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013752 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016037 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033085 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016037 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009486 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018227 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009486 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018227 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009562 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033085 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009486 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016037 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018227 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012659 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009562 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014948 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033085 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009486 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013752 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016037 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018227 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.020020 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.011078 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011228 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011862 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.020020 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.020020 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.011078 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.011078 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011228 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011228 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.020020 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.011078 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011228 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011862 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011862 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011862 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011585 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.008338 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.020396 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.008440 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.013720 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017111 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009126 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.010792 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011585 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.019773 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012763 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012548 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.012335 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008690 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009144 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016500 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010543 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021142 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011838 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.012600 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.035164 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008642 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009112 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016803 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016500 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010721 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008697 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021142 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011838 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011585 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.012600 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009055 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016489 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012337 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.011310 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021142 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.008527 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011838 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019485 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008642 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012125 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016500 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016500 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.008338 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.012600 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009055 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.012600 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.020396 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.008440 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.013720 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017111 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009126 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.010792 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011585 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009112 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016803 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016500 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010721 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.019773 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012763 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012548 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016500 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016500 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010543 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019486 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008642 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008697 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016489 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012337 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011310 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021142 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.008527 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011838 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012125 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016500 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.035164 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008642 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.012336 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008690 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.008089
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.4928482056 13.4110818805
2 0.5092880761 13.8584335129
3 0.5244873998 14.2720281479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.983612561051814
@@ 4 2 -459.967172690556140
@@ 4 3 -459.951973366926268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9352 %
Double Excitation Contribution (+/-): 0.2117 % / 0.8531 %
||T1||/||T2|| : 9.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.669339 |
| 2 3 | 2 2 | 126 | | -0.199296 |
| 3 2 | 1 2 | 79 | | 0.669339 |
| 3 2 | 2 2 | 80 | | -0.199296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009418 |
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004362 |
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005814 |
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004800 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004683 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004800 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004683 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009418 |
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004362 |
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005814 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004848 |
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | 0.007239 |
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | 0.011093 |
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | -0.005929 |
| 1 2 3 1 | 31 1 1 4 | 168 70 | (-) 15555 | -0.006215 |
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | 0.004131 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | 0.006819 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.014108 |
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | 0.008372 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.005083 |
| 1 2 3 1 | 33 1 2 5 | 213 93 | (-) 20729 | 0.004709 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005179 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.006616 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | 0.006819 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.014108 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.005083 |
| 3 1 1 2 | 1 12 5 1 | 93 127 | (-) 28191 | -0.004709 |
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | -0.008372 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004848 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005179 |
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | -0.007239 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.006616 |
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | 0.011093 |
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | 0.005929 |
| 3 1 1 2 | 1 32 4 2 | 70 190 | (-) 42217 | -0.006215 |
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004131 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | -0.005364 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006831 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.011277 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | 0.005364 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005823 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006629 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006831 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004182 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.010372 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.011277 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005292 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005823 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.009911 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.013704 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009666 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.011044 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.007499 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.010651 |
| 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | 0.005080 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004761 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005667 |
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004306 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008782 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006205 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006127 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005348 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005181 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020538 |
| 3 1 2 1 | 1 36 2 4 | 79 165 | (-) 73916 | 0.004277 |
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010530 |
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005657 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | 0.004563 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | -0.010158 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005828 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.004830 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.007324 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | 0.004788 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | 0.009577 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.004915 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004304 |
| 2 1 3 1 | 23 35 1 4 | 124 164 | (-) 73814 | -0.005280 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016443 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009291 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008932 |
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006559 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | 0.009911 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | -0.013704 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009666 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.011044 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.007499 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.010651 |
| 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | 0.005080 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004761 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005667 |
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004306 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016443 |
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008932 |
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006559 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | 0.004563 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | -0.010158 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005828 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.004830 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.007324 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | -0.004788 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | -0.009577 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.004915 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004304 |
| 2 2 3 2 | 10 22 2 2 | 134 260 | (-) 87936 | 0.005280 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020538 |
| 2 2 3 2 | 11 23 2 2 | 135 261 | (-) 88084 | 0.004277 |
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010530 |
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005657 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008782 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006205 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006127 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005348 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005181 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.004128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7462 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0319 %
||T1||/||T2|| : 8.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.683139 |
| 3 2 | 1 2 | 79 | | -0.683139 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027310 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0029 %
Double Excitation Contribution (+/-): 0.1722 % / 0.8249 %
||T1||/||T2|| : 9.9645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.661854 |
| 3 2 | 2 2 | 80 | | 0.661854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004089 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005319 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005249 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004089 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005319 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005249 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004047 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004293 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005156 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008932 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006145 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005371 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016460 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008078 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.004025 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.006501 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005553 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004438 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008612 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.005890 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004047 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005371 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016460 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.004025 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004438 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008078 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008612 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004293 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.006501 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.005890 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005156 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008932 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005553 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006145 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005176 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004592 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.011299 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004093 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005793 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006365 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004378 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.011299 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005793 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004450 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006365 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006038 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004592 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005525 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006038 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004093 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004703 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005176 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004860 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.010032 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.009648 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005994 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006786 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006849 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008290 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004629 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005329 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005742 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004249 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.009449 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006107 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005955 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004049 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004225 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004007 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006834 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016529 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007395 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005667 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004016 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004256 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004393 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005969 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005634 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008257 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006200 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005554 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006244 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010852 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004250 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005845 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009925 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006128 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008347 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004860 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005969 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006834 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.010032 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.009648 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005994 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006786 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006849 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008290 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004629 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005329 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005742 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007395 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005667 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004249 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.009449 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006107 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005955 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005634 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009925 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004016 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004256 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004393 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008257 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006200 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005554 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006244 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010852 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004250 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005845 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006128 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008347 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016529 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004049 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004225 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.003994
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4764607666780876
Iter. 1: Coupled cluster CC3 energy : -460.4876257525847905
Iter. 2: Coupled cluster CC3 energy : -460.4879932518435339
Iter. 3: Coupled cluster CC3 energy : -460.4881963358280927
Iter. 4: Coupled cluster CC3 energy : -460.4882083468590395
Iter. 5: Coupled cluster CC3 energy : -460.4882031532985707
Iter. 6: Coupled cluster CC3 energy : -460.4882034308798211
Iter. 7: Coupled cluster CC3 energy : -460.4882036926003934
Iter. 8: Coupled cluster CC3 energy : -460.4882036158099936
Iter. 9: Coupled cluster CC3 energy : -460.4882036203466669
CC3 energy converged to within 0.10D-07 is -460.488203620347
Final 2-norm of the CC vector function: 4.91349599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.4764607667
Total CC3 energy: -460.4882036203
+--------------------------------------------+
! 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: 108415
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= 0.549536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4276456427 11.6368298905
2 0.5035950302 13.7035178525
3 0.5480570452 14.9133908251
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.060557977599387
@@ 1 2 -459.984608590166204
@@ 1 3 -459.940146575177948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5670 %
Double Excitation Contribution : 5.4330 %
||T1||/||T2|| : 4.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.904816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065895 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060912 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5794 %
Double Excitation Contribution : 4.4206 %
||T1||/||T2|| : 4.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.676832 |
| 3 3 | 1 2 | 285 | | 0.676832 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058798 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2581 %
Double Excitation Contribution : 4.7419 %
||T1||/||T2|| : 4.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.672110 |
| 3 3 | 2 2 | 286 | | 0.672110 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.018007 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013362 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012417 |
| 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008760 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.030321 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.022696 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.012590 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.014607 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008744 |
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.009094 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | 28616 | 0.008735 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.017086 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.022411 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014207 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010204 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.012518 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.018007 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013362 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012417 |
| 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008760 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.030321 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.022696 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.012590 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.014607 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008744 |
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009094 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | 40645 | -0.008735 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.017086 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.022411 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014207 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010204 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.012518 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.013913 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.040021 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012200 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012301 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020379 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.022305 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015523 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020127 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008839 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009077 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024771 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024771 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010616 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010616 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.013913 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.040021 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012200 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012301 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020379 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.022305 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015523 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020127 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008839 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009077 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008982 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.033523 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.011202 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012868 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009018 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009655 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014838 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016806 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.020542 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.014634 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013380 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009354 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009868 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.035033 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016430 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.009521 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019016 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.017464 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | -0.010557 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.018584 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.022164 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012466 |
| 1 1 2 2 | 3 3 2 2 | 161 161 | 60319 | -0.009065 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.011906 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012579 |
| 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.021366 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021267 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008982 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.033523 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.011202 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012868 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009018 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009655 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.035033 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016430 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.009521 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019016 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014838 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016806 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.020542 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.014634 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013380 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009354 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009868 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021267 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.017464 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.010557 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.018584 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.022164 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012466 |
| 1 1 3 3 | 3 3 2 2 | 183 183 | 89090 | 0.009065 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.011906 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012579 |
| 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.021366 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022512 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012289 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012537 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022512 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012289 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012537 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016699 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010007 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010007 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012316 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012316 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.008710
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= 0.548057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427647 11.636871
2 0.503595 13.703528
3 0.548058 14.913413
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.940145771547179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5670 %
Double Excitation Contribution : 5.4330 %
||T1||/||T2|| : 4.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.904816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065895 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060912 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5794 %
Double Excitation Contribution : 4.4206 %
||T1||/||T2|| : 4.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.676832 |
| 3 3 | 1 2 | 285 | | 0.676832 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058798 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2581 %
Double Excitation Contribution : 4.7419 %
||T1||/||T2|| : 4.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | -0.672111 |
| 3 3 | 2 2 | 286 | | 0.672111 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.018007 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013362 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012417 |
| 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008760 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.030321 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.022696 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.012590 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.014607 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008744 |
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.009094 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | 28616 | 0.008734 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.017086 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.022411 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014207 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010204 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.012518 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.018007 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013362 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012417 |
| 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008760 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.030321 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.022696 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.012590 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.014607 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008744 |
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009094 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | 40645 | -0.008734 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.017086 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.022411 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014207 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010204 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.012518 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.013913 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.040021 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012200 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012301 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020379 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.022305 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015523 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020127 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008839 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009077 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024771 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024771 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010616 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010616 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.013913 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.040021 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012200 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012301 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020379 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.022305 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015523 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020127 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008839 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009077 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008982 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.033523 |
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.011202 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012868 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009018 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009655 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014838 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016806 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.020542 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.014634 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013380 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009354 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009868 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.035033 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016430 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.009521 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019016 |
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.017464 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | -0.010557 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.018584 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.022164 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012466 |
| 1 1 2 2 | 3 3 2 2 | 161 161 | 60319 | -0.009065 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.011906 |
| 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012579 |
| 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.021366 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021267 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008982 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.033523 |
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.011202 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012868 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009018 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009655 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.035033 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016430 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.009521 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019016 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014838 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016806 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.020542 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.014634 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013380 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009354 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009868 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021267 |
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.017464 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.010557 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.018584 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.022164 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012466 |
| 1 1 3 3 | 3 3 2 2 | 183 183 | 89090 | 0.009065 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.011906 |
| 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012579 |
| 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.021366 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022512 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012289 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012537 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022512 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012289 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012537 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016699 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010007 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010007 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012316 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012316 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.008710
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= 0.503595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427725 11.638979
2 0.503651 13.705041
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.984552626176026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5863 %
Double Excitation Contribution : 5.4137 %
||T1||/||T2|| : 4.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.904916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065702 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060791 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9109
Printed all single excitations greater than 0.194511
Printed all double excitations greater than 0.046535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5952 %
Double Excitation Contribution : 4.4048 %
||T1||/||T2|| : 4.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.676890 |
| 3 3 | 1 2 | 285 | | 0.676890 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058643 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427852 11.642456
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427852 11.642453
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 -460.060351331142613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6173 %
Double Excitation Contribution : 5.3827 %
||T1||/||T2|| : 4.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.905051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065379 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060579 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.052915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.194543
Printed all double excitations greater than 0.046401
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.492848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290319699 8.9534153492
2 0.4722767796 12.8513049021
3 0.4912476332 13.3675280897
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.159171650488645
@@ 1 2 -460.015926840785880
@@ 1 3 -459.996955987129297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0002 %
Double Excitation Contribution (+/-): 0.2159 % / 0.7840 %
||T1||/||T2|| : 9.9507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.862054 |
| 1 1 | 2 5 | 174 | | -0.363911 |
| 1 1 | 4 5 | 176 | | -0.282020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9133 %
Double Excitation Contribution (+/-): 0.3820 % / 0.7046 %
||T1||/||T2|| : 9.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653891 |
| 2 2 | 2 2 | 240 | | -0.219427 |
| 3 3 | 1 2 | 285 | | 0.653891 |
| 3 3 | 2 2 | 286 | | -0.219427 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6780 %
Double Excitation Contribution (+/-): 0.2656 % / 1.0564 %
||T1||/||T2|| : 8.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670840 |
| 3 3 | 1 2 | 285 | | -0.670840 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022996
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= 0.491248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329032 8.953404
2 0.472276 12.851280
3 0.491247 13.367499
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 -459.996957045760666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0002 %
Double Excitation Contribution (+/-): 0.2159 % / 0.7840 %
||T1||/||T2|| : 9.9507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.862054 |
| 1 1 | 2 5 | 174 | | -0.363911 |
| 1 1 | 4 5 | 176 | | -0.282020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9133 %
Double Excitation Contribution (+/-): 0.3820 % / 0.7046 %
||T1||/||T2|| : 9.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653891 |
| 2 2 | 2 2 | 240 | | -0.219427 |
| 3 3 | 1 2 | 285 | | 0.653891 |
| 3 3 | 2 2 | 286 | | -0.219427 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6780 %
Double Excitation Contribution (+/-): 0.2656 % / 1.0564 %
||T1||/||T2|| : 8.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.670840 |
| 3 3 | 1 2 | 285 | | -0.670840 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022996
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= 0.472276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329027 8.953273
2 0.472290 12.851657
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.015913917291925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0002 %
Double Excitation Contribution (+/-): 0.2159 % / 0.7840 %
||T1||/||T2|| : 9.9507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.862053 |
| 1 1 | 2 5 | 174 | | -0.363911 |
| 1 1 | 4 5 | 176 | | -0.282020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9148 %
Double Excitation Contribution (+/-): 0.3814 % / 0.7038 %
||T1||/||T2|| : 9.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.653900 |
| 2 2 | 2 2 | 240 | | -0.219428 |
| 3 3 | 1 2 | 285 | | 0.653900 |
| 3 3 | 2 2 | 286 | | -0.219428 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329160 8.956903
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329160 8.956903
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.159043463503565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0097 %
Double Excitation Contribution (+/-): 0.2135 % / 0.7768 %
||T1||/||T2|| : 9.9991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.862102 |
| 1 1 | 2 5 | 174 | | -0.363900 |
| 1 1 | 4 5 | 176 | | -0.282034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019903
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.471828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2616386252 7.1195491538
2 0.4230271161 11.5111533877
3 0.4691326661 12.7657492219
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.226564995170293
@@ 2 2 -460.065176504235751
@@ 2 3 -460.019070954275264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2875 %
Double Excitation Contribution : 6.7125 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.899567 |
| 1 2 | 2 2 | 160 | | -0.257258 |
| 1 2 | 4 2 | 162 | | -0.215450 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053777 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.105070 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060409 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3068 %
Double Excitation Contribution : 5.6932 %
||T1||/||T2|| : 4.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.263751 |
| 1 2 | 2 2 | 160 | | 0.771604 |
| 1 2 | 3 2 | 161 | | 0.503981 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052050 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.063116 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8238 %
Double Excitation Contribution : 5.1762 %
||T1||/||T2|| : 4.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.505629 |
| 1 2 | 3 2 | 161 | | 0.820278 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.048529 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.079246 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045503
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= 0.469133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261642 7.119651
2 0.423028 11.511177
3 0.469134 12.765772
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.019070107837820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2875 %
Double Excitation Contribution : 6.7125 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.899570 |
| 1 2 | 2 2 | 160 | | -0.257248 |
| 1 2 | 4 2 | 162 | | -0.215450 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053778 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.105070 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060409 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3068 %
Double Excitation Contribution : 5.6932 %
||T1||/||T2|| : 4.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.263738 |
| 1 2 | 2 2 | 160 | | 0.771614 |
| 1 2 | 3 2 | 161 | | 0.503972 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052049 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.063116 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8238 %
Double Excitation Contribution : 5.1762 %
||T1||/||T2|| : 4.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.505611 |
| 1 2 | 3 2 | 161 | | 0.820289 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.048528 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.079247 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045502
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= 0.423028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261735 7.122179
2 0.423084 11.512696
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.065119803501261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3150 %
Double Excitation Contribution : 6.6850 %
||T1||/||T2|| : 3.7362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.899760 |
| 1 2 | 2 2 | 160 | | -0.257151 |
| 1 2 | 4 2 | 162 | | -0.215424 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053705 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.104667 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060266 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3315 %
Double Excitation Contribution : 5.6685 %
||T1||/||T2|| : 4.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.263681 |
| 1 2 | 2 2 | 160 | | 0.771775 |
| 1 2 | 3 2 | 161 | | 0.504001 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051908 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.062857 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047617
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262043 7.130559
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262043 7.130548
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.226160786377875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3982 %
Double Excitation Contribution : 6.6018 %
||T1||/||T2|| : 3.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.900326 |
| 1 2 | 2 2 | 160 | | -0.256883 |
| 1 2 | 4 2 | 162 | | -0.215354 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053479 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.103432 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.059818 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051388
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.463367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424433472 6.5972190690
2 0.4043216922 11.0021529098
3 0.4611018663 12.5472200449
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.245760273174824
@@ 2 2 -460.083881928185349
@@ 2 3 -460.027101754008186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
||T1||/||T2|| : 7.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.901742 |
| 1 2 | 2 2 | 160 | | -0.308214 |
| 1 2 | 4 2 | 162 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044529 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028189 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5068 %
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
||T1||/||T2|| : 8.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.296318 |
| 1 2 | 2 2 | 160 | | 0.747199 |
| 1 2 | 3 2 | 161 | | 0.551005 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
||T1||/||T2|| : 7.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.543156 |
| 1 2 | 3 2 | 161 | | 0.810035 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.030518 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031560 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.028602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
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= 0.461102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242442 6.597192
2 0.404319 11.002075
3 0.461099 12.547147
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.027104450049421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
||T1||/||T2|| : 7.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.901747 |
| 1 2 | 2 2 | 160 | | -0.308203 |
| 1 2 | 4 2 | 162 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044530 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028189 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5068 %
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
||T1||/||T2|| : 8.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.296305 |
| 1 2 | 2 2 | 160 | | 0.747214 |
| 1 2 | 3 2 | 161 | | 0.550992 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
||T1||/||T2|| : 7.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.543139 |
| 1 2 | 3 2 | 161 | | 0.810049 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.030517 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031560 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.028602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
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= 0.404319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242531 6.599617
2 0.404367 11.003390
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.083836453986009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3881 %
Double Excitation Contribution (+/-): 0.2397 % / 1.3722 %
||T1||/||T2|| : 7.8126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.901843 |
| 1 2 | 2 2 | 160 | | -0.308102 |
| 1 2 | 4 2 | 162 | | -0.245059 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044325 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028113 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.3313 % / 1.1533 %
||T1||/||T2|| : 8.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.296232 |
| 1 2 | 2 2 | 160 | | 0.747313 |
| 1 2 | 3 2 | 161 | | 0.550980 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242772 6.606154
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242772 6.606155
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.245431884349784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4089 %
Double Excitation Contribution (+/-): 0.2365 % / 1.3546 %
||T1||/||T2|| : 7.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.902063 |
| 1 2 | 2 2 | 160 | | -0.307899 |
| 1 2 | 4 2 | 162 | | -0.244971 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043759 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.027901 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.471828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2616386252 7.1195491538
2 0.4230271161 11.5111533877
3 0.4691326661 12.7657492219
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.226564995170406
@@ 3 2 -460.065176504235694
@@ 3 3 -460.019070954275378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2875 %
Double Excitation Contribution : 6.7125 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.899567 |
| 1 3 | 2 2 | 182 | | -0.257258 |
| 1 3 | 4 2 | 184 | | -0.215450 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053777 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059966 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.105070 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3068 %
Double Excitation Contribution : 5.6932 %
||T1||/||T2|| : 4.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.263751 |
| 1 3 | 2 2 | 182 | | 0.771604 |
| 1 3 | 3 2 | 183 | | 0.503981 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070259 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.063116 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8238 %
Double Excitation Contribution : 5.1762 %
||T1||/||T2|| : 4.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.505629 |
| 1 3 | 3 2 | 183 | | 0.820278 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.048529 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056677 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.079246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045503
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= 0.469133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261642 7.119651
2 0.423028 11.511177
3 0.469134 12.765772
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.019070107838047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2875 %
Double Excitation Contribution : 6.7125 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.899570 |
| 1 3 | 2 2 | 182 | | -0.257248 |
| 1 3 | 4 2 | 184 | | -0.215450 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053778 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059966 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.105070 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3068 %
Double Excitation Contribution : 5.6932 %
||T1||/||T2|| : 4.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.263738 |
| 1 3 | 2 2 | 182 | | 0.771614 |
| 1 3 | 3 2 | 183 | | 0.503972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070259 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.063116 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8238 %
Double Excitation Contribution : 5.1762 %
||T1||/||T2|| : 4.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.505611 |
| 1 3 | 3 2 | 183 | | 0.820289 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.048528 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056678 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.079247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045502
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= 0.423028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261735 7.122179
2 0.423084 11.512696
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.065119803501659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3150 %
Double Excitation Contribution : 6.6850 %
||T1||/||T2|| : 3.7362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.899760 |
| 1 3 | 2 2 | 182 | | -0.257151 |
| 1 3 | 4 2 | 184 | | -0.215424 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053705 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059741 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.104667 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3315 %
Double Excitation Contribution : 5.6685 %
||T1||/||T2|| : 4.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.263681 |
| 1 3 | 2 2 | 182 | | 0.771775 |
| 1 3 | 3 2 | 183 | | 0.504001 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070010 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.062857 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047617
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262043 7.130559
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262043 7.130548
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.226160786377989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3982 %
Double Excitation Contribution : 6.6018 %
||T1||/||T2|| : 3.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.900326 |
| 1 3 | 2 2 | 182 | | -0.256883 |
| 1 3 | 4 2 | 184 | | -0.215354 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053479 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059097 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.103432 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.059818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.463367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424433472 6.5972190690
2 0.4043216922 11.0021529098
3 0.4611018663 12.5472200449
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.245760273175051
@@ 3 2 -460.083881928185519
@@ 3 3 -460.027101754008356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
||T1||/||T2|| : 7.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.901742 |
| 1 3 | 2 2 | 182 | | -0.308214 |
| 1 3 | 4 2 | 184 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031617 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044529 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5068 %
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
||T1||/||T2|| : 8.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.296318 |
| 1 3 | 2 2 | 182 | | 0.747199 |
| 1 3 | 3 2 | 183 | | 0.551005 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
||T1||/||T2|| : 7.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.543156 |
| 1 3 | 3 2 | 183 | | 0.810035 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.030518 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.028602 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
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= 0.461102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242442 6.597192
2 0.404319 11.002075
3 0.461099 12.547147
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.027104450049819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.2411 % / 1.3789 %
||T1||/||T2|| : 7.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.901747 |
| 1 3 | 2 2 | 182 | | -0.308203 |
| 1 3 | 4 2 | 184 | | -0.245105 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031617 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044530 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5068 %
Double Excitation Contribution (+/-): 0.3337 % / 1.1595 %
||T1||/||T2|| : 8.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.296305 |
| 1 3 | 2 2 | 182 | | 0.747214 |
| 1 3 | 3 2 | 183 | | 0.550992 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.3435 % / 1.2276 %
||T1||/||T2|| : 7.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.543139 |
| 1 3 | 3 2 | 183 | | 0.810049 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.030517 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.028602 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025069
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= 0.404319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242531 6.599617
2 0.404367 11.003390
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.083836453986237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3881 %
Double Excitation Contribution (+/-): 0.2397 % / 1.3722 %
||T1||/||T2|| : 7.8126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.901843 |
| 1 3 | 2 2 | 182 | | -0.308102 |
| 1 3 | 4 2 | 184 | | -0.245059 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031468 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044325 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.3313 % / 1.1533 %
||T1||/||T2|| : 8.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.296232 |
| 1 3 | 2 2 | 182 | | 0.747313 |
| 1 3 | 3 2 | 183 | | 0.550980 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242772 6.606154
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242772 6.606155
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.245431884350012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4089 %
Double Excitation Contribution (+/-): 0.2365 % / 1.3546 %
||T1||/||T2|| : 7.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.902063 |
| 1 3 | 2 2 | 182 | | -0.307899 |
| 1 3 | 4 2 | 184 | | -0.244971 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031104 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043759 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.027901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.545804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5035993620 13.7036357278
2 0.5062648107 13.7761662770
3 0.5443280062 14.8119185128
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.984604258328261
@@ 4 2 -459.981938809607129
@@ 4 3 -459.943875614151693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8428 %
Double Excitation Contribution : 5.1572 %
||T1||/||T2|| : 4.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674215 |
| 3 2 | 1 2 | 79 | | 0.674215 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062753 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054356 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054356 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0292 %
Double Excitation Contribution : 4.9708 %
||T1||/||T2|| : 4.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.667776 |
| 3 2 | 1 2 | 79 | | 0.667776 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051317 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051317 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051317 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.044590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1028 %
Double Excitation Contribution : 4.8972 %
||T1||/||T2|| : 4.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.662765 |
| 3 2 | 2 2 | 80 | | -0.662765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010338 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010735 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010338 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010735 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014073 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016620 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035577 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014483 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016578 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035577 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016578 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010544 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018976 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010544 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018976 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009734 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035577 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010544 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016578 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018976 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014073 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009734 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016620 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035577 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010544 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014483 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016578 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018976 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.025289 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013771 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.013483 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012833 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.025289 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.025289 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013771 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013772 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.013483 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.013483 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.025289 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013771 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.013483 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012833 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012833 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012833 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011920 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009595 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.026059 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010873 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.016338 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020124 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009917 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011696 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011920 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022245 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014209 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013784 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014048 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008995 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009858 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017074 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011100 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022820 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012353 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014755 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040353 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010943 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010446 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017777 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017074 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011234 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009153 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022820 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012353 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011920 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014755 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010701 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018089 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013567 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012191 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022820 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009101 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012353 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.023652 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010943 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013138 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017074 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017074 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009595 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014755 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010701 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014755 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.026059 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010873 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.016338 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.020124 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009918 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011696 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011920 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010446 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017777 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017074 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011234 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022245 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014209 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013784 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017074 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017074 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011100 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.023652 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010943 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009153 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018089 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013567 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012191 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022820 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009101 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012353 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013138 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017074 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040353 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010943 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014048 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008995 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.008852
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= 0.544328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503600 13.703661
2 0.506265 13.776184
3 0.544329 14.811942
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.943874755255536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8428 %
Double Excitation Contribution : 5.1572 %
||T1||/||T2|| : 4.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674215 |
| 3 2 | 1 2 | 79 | | 0.674215 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062753 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054356 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054356 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0292 %
Double Excitation Contribution : 4.9708 %
||T1||/||T2|| : 4.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.667776 |
| 3 2 | 1 2 | 79 | | 0.667776 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051317 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051317 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051317 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.044590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1028 %
Double Excitation Contribution : 4.8972 %
||T1||/||T2|| : 4.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.662766 |
| 3 2 | 2 2 | 80 | | -0.662765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010338 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010735 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010338 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010735 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014073 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016620 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035577 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014483 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016578 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035577 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016578 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010544 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018976 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010544 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018976 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009734 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035577 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010544 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016579 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018976 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014073 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009734 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016620 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035577 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010544 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014483 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016579 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018976 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.025288 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013772 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.013483 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012833 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.025289 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.025289 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013772 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013772 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.013483 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.013483 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.025289 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013772 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.013483 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012833 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012833 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012833 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011920 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009595 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.026059 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010873 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.016338 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020124 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009917 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011696 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011920 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022245 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014209 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013784 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014048 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008995 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009858 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017074 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011101 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022820 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012353 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014755 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040353 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010943 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010446 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017777 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017074 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011234 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009153 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022820 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012353 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011920 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014755 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010701 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018089 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013567 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012191 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022820 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009101 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012353 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.023652 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010943 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013138 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017074 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017074 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009595 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014755 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010701 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014755 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.026059 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010873 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.016338 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.020124 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009918 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011696 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011920 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010446 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017777 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017074 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011234 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022245 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014209 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013784 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017074 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017074 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011101 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.023652 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010943 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009153 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018089 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013567 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012191 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022820 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009101 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012353 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013138 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017074 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040353 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010943 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014048 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008995 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.008852
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= 0.506265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503647 13.704934
2 0.506305 13.777257
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.981898730845899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8594 %
Double Excitation Contribution : 5.1406 %
||T1||/||T2|| : 4.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674276 |
| 3 2 | 1 2 | 79 | | 0.674276 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062633 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054220 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054220 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0448 %
Double Excitation Contribution : 4.9552 %
||T1||/||T2|| : 4.3796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.667834 |
| 3 2 | 1 2 | 79 | | 0.667834 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051179 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051179 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051179 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044521
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503649 13.704979
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.984554911587679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8594 %
Double Excitation Contribution : 5.1406 %
||T1||/||T2|| : 4.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674276 |
| 3 2 | 1 2 | 79 | | 0.674276 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062633 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054220 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054220 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045346
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.524487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4912195537 13.3667640069
2 0.5074243488 13.8077189136
3 0.5236827487 14.2501324786
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.996984066656864
@@ 4 2 -459.980779271512631
@@ 4 3 -459.964520871659772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6745 %
Double Excitation Contribution (+/-): 0.2664 % / 1.0591 %
||T1||/||T2|| : 8.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.670835 |
| 3 2 | 1 2 | 79 | | 0.670835 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024506 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4331 %
Double Excitation Contribution (+/-): 0.2858 % / 1.2810 %
||T1||/||T2|| : 7.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682373 |
| 3 2 | 1 2 | 79 | | -0.682373 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030545 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.2152 % / 0.9993 %
||T1||/||T2|| : 9.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.662158 |
| 3 2 | 2 2 | 80 | | 0.662158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004422 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005503 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005377 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004422 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005503 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005377 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004575 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005633 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009669 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006367 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005757 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017760 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008387 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007935 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005922 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004971 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008963 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.006546 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005757 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017760 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004971 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008387 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008963 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004575 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007935 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.006546 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005633 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009669 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005922 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006367 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005430 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014645 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004516 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007374 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007743 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004890 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014645 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007374 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005316 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007743 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006581 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006112 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006581 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004516 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.005052 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005430 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005557 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012351 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.012234 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007218 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005100 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008024 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007912 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009707 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.005011 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005768 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005936 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005278 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.010625 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006797 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006545 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004727 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007973 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019067 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007885 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005922 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004600 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004613 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006999 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006882 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009108 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006844 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006014 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006720 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011817 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004554 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006139 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011956 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004815 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006612 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008675 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005557 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006999 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007973 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012351 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.012234 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007218 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005100 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008024 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007912 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009707 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.005011 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005768 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005936 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007885 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005922 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005278 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.010625 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006797 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006545 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006882 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011956 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004815 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004600 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004613 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009108 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006844 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006014 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006720 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011817 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004554 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006139 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006612 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008675 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019067 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.004408
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= 0.523683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491219 13.366749
2 0.507424 13.807702
3 0.523682 14.250124
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.964521183596446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6745 %
Double Excitation Contribution (+/-): 0.2664 % / 1.0591 %
||T1||/||T2|| : 8.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.670835 |
| 3 2 | 1 2 | 79 | | 0.670835 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024506 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4331 %
Double Excitation Contribution (+/-): 0.2858 % / 1.2810 %
||T1||/||T2|| : 7.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682373 |
| 3 2 | 1 2 | 79 | | -0.682373 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030545 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.2152 % / 0.9993 %
||T1||/||T2|| : 9.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.662159 |
| 3 2 | 2 2 | 80 | | 0.662159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004422 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005503 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005377 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004422 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005503 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005377 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004575 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005633 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009669 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006367 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005757 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017760 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008387 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007935 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005922 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004971 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008963 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.006546 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005757 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017760 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004971 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008387 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008963 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004575 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007935 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.006546 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005633 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009669 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005922 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006367 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005430 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014645 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004516 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007374 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007743 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004890 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014645 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007374 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005316 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007743 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006581 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006112 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006581 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004516 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.005052 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005430 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005557 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012351 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.012234 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007218 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005100 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008024 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007912 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009707 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.005011 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005768 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005936 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005278 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.010625 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006797 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006545 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004727 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007973 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019067 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007885 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005922 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004600 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004613 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006999 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006882 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009108 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006844 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006014 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006720 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011817 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004554 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006139 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011956 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004815 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006612 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008675 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005557 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006999 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007973 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012351 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.012234 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007218 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005100 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008024 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007912 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009707 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.005011 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005768 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005936 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007885 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005922 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005278 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.010625 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006797 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006545 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006882 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011956 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004815 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004600 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004613 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009108 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006844 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006014 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006720 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011817 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004554 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006139 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006612 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008675 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019067 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.004408
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= 0.507424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491235 13.367175
2 0.507443 13.808222
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.980760785740301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0578 %
||T1||/||T2|| : 8.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.670842 |
| 3 2 | 1 2 | 79 | | 0.670842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024482 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4353 %
Double Excitation Contribution (+/-): 0.2854 % / 1.2793 %
||T1||/||T2|| : 7.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.682382 |
| 3 2 | 1 2 | 79 | | -0.682382 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030517 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025018
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491224 13.366880
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.996979811838514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0578 %
||T1||/||T2|| : 8.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.670842 |
| 3 2 | 1 2 | 79 | | 0.670842 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024482 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1048825613
Total MP2 energy: -460.4610480581
Total CC2 energy: -460.4624010928
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4331620 | 11.78694 | 95068.078 | 96.89 |
| ^1A1 | 2 | 0.5089495 | 13.84922 | 111701.497 | 97.30 |
| ^1A1 | 3 | 0.5522023 | 15.02619 | 121194.390 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3317894 | 9.02845 | 72819.355 | 99.37 |
| ^3A1 | 2 | 0.4752120 | 12.93118 | 104296.975 | 99.28 |
| ^3A1 | 3 | 0.4953158 | 13.47823 | 108709.257 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2693919 | 7.33053 | 59124.679 | 96.37 |
| ^1B1 | 2 | 0.4278912 | 11.64351 | 93911.260 | 96.40 |
| ^1B1 | 3 | 0.4732758 | 12.87849 | 103872.032 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2476101 | 6.73781 | 54344.140 | 99.03 |
| ^3B1 | 2 | 0.4078114 | 11.09711 | 89504.266 | 98.99 |
| ^3B1 | 3 | 0.4644889 | 12.63939 | 101943.529 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2693919 | 7.33053 | 59124.679 | 96.37 |
| ^1B2 | 2 | 0.4278912 | 11.64351 | 93911.260 | 96.40 |
| ^1B2 | 3 | 0.4732758 | 12.87849 | 103872.032 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2476101 | 6.73781 | 54344.140 | 99.03 |
| ^3B2 | 2 | 0.4078114 | 11.09711 | 89504.266 | 98.99 |
| ^3B2 | 3 | 0.4644889 | 12.63939 | 101943.529 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5089494 | 13.84922 | 111701.490 | 96.80 |
| ^1A2 | 2 | 0.5117636 | 13.92580 | 112319.121 | 96.96 |
| ^1A2 | 3 | 0.5511898 | 14.99864 | 120972.183 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4953152 | 13.47821 | 108709.112 | 99.12 |
| ^3A2 | 2 | 0.5130448 | 13.96066 | 112600.313 | 98.99 |
| ^3A2 | 3 | 0.5283353 | 14.37674 | 115956.201 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0292390520
2 ^1A1 -459.9534516212
3 ^1A1 -459.9101988176
1 ^3A1 -460.1306116965
2 ^3A1 -459.9871891050
3 ^3A1 -459.9670852661
1 ^1B1 -460.1930092307
2 ^1B1 -460.0345099026
3 ^1B1 -459.9891252868
1 ^3B1 -460.2147909715
2 ^3B1 -460.0545896469
3 ^3B1 -459.9979121954
1 ^1B2 -460.1930092307
2 ^1B2 -460.0345099026
3 ^1B2 -459.9891252868
1 ^3B2 -460.2147909715
2 ^3B2 -460.0545896469
3 ^3B2 -459.9979121954
1 ^1A2 -459.9534516493
2 ^1A2 -459.9506375159
3 ^1A2 -459.9112112675
1 ^3A2 -459.9670859272
2 ^3A2 -459.9493563111
3 ^3A2 -459.9340657602
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.4624010928
Total CCSD energy: -460.4764607667
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4305223 | 11.71511 | 94488.729 | 95.58 |
| ^1A1 | 2 | 0.5058351 | 13.76447 | 111017.964 | 96.39 |
| ^1A1 | 3 | 0.5495358 | 14.95363 | 120609.173 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3290168 | 8.95300 | 72210.837 | 99.17 |
| ^3A1 | 2 | 0.4732244 | 12.87709 | 103860.746 | 99.11 |
| ^3A1 | 3 | 0.4928482 | 13.41108 | 108167.683 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2656798 | 7.22952 | 58309.986 | 94.64 |
| ^1B1 | 2 | 0.4257648 | 11.58565 | 93444.576 | 95.44 |
| ^1B1 | 3 | 0.4718275 | 12.83908 | 103554.167 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2450645 | 6.66855 | 53785.450 | 98.71 |
| ^3B1 | 2 | 0.4060884 | 11.05023 | 89126.096 | 98.83 |
| ^3B1 | 3 | 0.4633665 | 12.60884 | 101697.196 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2656798 | 7.22952 | 58309.986 | 94.64 |
| ^1B2 | 2 | 0.4257648 | 11.58565 | 93444.576 | 95.44 |
| ^1B2 | 3 | 0.4718275 | 12.83908 | 103554.167 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2450645 | 6.66855 | 53785.450 | 98.71 |
| ^3B2 | 2 | 0.4060884 | 11.05023 | 89126.096 | 98.83 |
| ^3B2 | 3 | 0.4633665 | 12.60884 | 101697.196 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5058355 | 13.76448 | 111018.057 | 95.80 |
| ^1A2 | 2 | 0.5084629 | 13.83598 | 111594.708 | 95.98 |
| ^1A2 | 3 | 0.5458042 | 14.85209 | 119790.165 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4928482 | 13.41108 | 108167.677 | 98.94 |
| ^3A2 | 2 | 0.5092881 | 13.85843 | 111775.812 | 98.75 |
| ^3A2 | 3 | 0.5244874 | 14.27203 | 115111.678 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0459384368
2 ^1A1 -459.9706256985
3 ^1A1 -459.9269249353
1 ^3A1 -460.1474439815
2 ^3A1 -460.0032363840
3 ^3A1 -459.9836125327
1 ^1B1 -460.2107809211
2 ^1B1 -460.0506959463
3 ^1B1 -460.0046332621
1 ^3B1 -460.2313962208
2 ^3B1 -460.0703723918
3 ^3B1 -460.0130942437
1 ^1B2 -460.2107809211
2 ^1B2 -460.0506959463
3 ^1B2 -460.0046332621
1 ^3B2 -460.2313962208
2 ^3B2 -460.0703723918
3 ^3B2 -460.0130942437
1 ^1A2 -459.9706252763
2 ^1A2 -459.9679978593
3 ^1A2 -459.9306566084
1 ^3A2 -459.9836125611
2 ^3A2 -459.9671726906
3 ^3A2 -459.9519733669
Total SCF energy: -460.1048825613
Total RSTAR energy: -460.4764607667
Total CC3 energy: -460.4882036203
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4278523 | 11.64245 | 93902.723 | 94.62 |
| ^1A1 | 2 | 0.5036510 | 13.70504 | 110538.615 | 95.60 |
| ^1A1 | 3 | 0.5480578 | 14.91341 | 120284.793 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3291602 | 8.95690 | 72242.303 | 99.01 |
| ^3A1 | 2 | 0.4722897 | 12.85166 | 103655.608 | 98.91 |
| ^3A1 | 3 | 0.4912466 | 13.36750 | 107816.160 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2620428 | 7.13055 | 57511.754 | 93.40 |
| ^1B1 | 2 | 0.4230838 | 11.51270 | 92856.164 | 94.33 |
| ^1B1 | 3 | 0.4691335 | 12.76577 | 102962.904 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2427717 | 6.60615 | 53282.237 | 98.41 |
| ^3B1 | 2 | 0.4043672 | 11.00339 | 88748.334 | 98.52 |
| ^3B1 | 3 | 0.4610992 | 12.54715 | 101199.569 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2620428 | 7.13055 | 57511.754 | 93.40 |
| ^1B2 | 2 | 0.4230838 | 11.51270 | 92856.164 | 94.33 |
| ^1B2 | 3 | 0.4691335 | 12.76577 | 102962.904 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2427717 | 6.60615 | 53282.237 | 98.41 |
| ^3B2 | 2 | 0.4043672 | 11.00339 | 88748.334 | 98.52 |
| ^3B2 | 3 | 0.4610992 | 12.54715 | 101199.569 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5036487 | 13.70498 | 110538.114 | 94.86 |
| ^1A2 | 2 | 0.5063049 | 13.77726 | 111121.078 | 95.04 |
| ^1A2 | 3 | 0.5443289 | 14.81194 | 119466.376 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4912238 | 13.36688 | 107811.163 | 98.68 |
| ^3A2 | 2 | 0.5074428 | 13.80822 | 111370.828 | 98.44 |
| ^3A2 | 3 | 0.5236824 | 14.25012 | 114935.009 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0603513311
2 ^1A1 -459.9845526262
3 ^1A1 -459.9401457715
1 ^3A1 -460.1590434635
2 ^3A1 -460.0159139173
3 ^3A1 -459.9969570458
1 ^1B1 -460.2261607864
2 ^1B1 -460.0651198035
3 ^1B1 -460.0190701078
1 ^3B1 -460.2454318843
2 ^3B1 -460.0838364540
3 ^3B1 -460.0271044500
1 ^1B2 -460.2261607864
2 ^1B2 -460.0651198035
3 ^1B2 -460.0190701078
1 ^3B2 -460.2454318844
2 ^3B2 -460.0838364540
3 ^3B2 -460.0271044500
1 ^1A2 -459.9845549116
2 ^1A2 -459.9818987308
3 ^1A2 -459.9438747553
1 ^3A2 -459.9969798118
2 ^3A2 -459.9807607857
3 ^3A2 -459.9645211836
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 45699.654 11894.648
Date and time (Linux) : Wed Jan 22 22:33:21 2020
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 41 minutes 43 seconds
Total wall time used in DALTON: 3 hours 18 minutes 16 seconds
Date and time (Linux) : Wed Jan 22 22:33:21 2020
Host name : nazare070.cluster
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