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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:10:04 2020
Host name : nazare092.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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.05602657 Isotope 1
1 : 0.00000000 0.00000000 -1.94397343 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 -1.9439734263
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.097255 0.000000 1.000000 0.000000
IC 1.097255 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 460584.68 MHz ( 15.363451 cm-1)
@ Nuclear repulsion energy : 8.500000000000 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 -0.99152167 -2.52019655 -8.40647083
Time used in DERHAM is 0.13 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 2.06 seconds
Total CPU time used in HERMIT: 2.41 seconds
Total wall time used in HERMIT: 0.62 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
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
-0.266734 -0.222224 -0.079826 -0.017009
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 19:10:04 2020
Host name : nazare092.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 0.85 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -459.922885614 1.86D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002778
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.060297451 3.81D-01 -1.37D-01 5 2 2 0
Virial theorem: -V/T = 1.997844
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.068935837 1.00D-01 -8.64D-03 5 2 2 0
Virial theorem: -V/T = 1.999145
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.069839684 2.54D-02 -9.04D-04 5 2 2 0
Virial theorem: -V/T = 1.998828
@ MULPOP H 0.21; Cl -0.21;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.069931103 4.18D-03 -9.14D-05 5 2 2 0
Virial theorem: -V/T = 1.998855
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.069933782 7.14D-04 -2.68D-06 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.069933862 1.76D-04 -7.99D-08 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.069933868 4.68D-05 -5.45D-09 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.069933868 7.96D-06 -3.00D-10 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.069933868 6.90D-07 -5.17D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.069933867876 6.90D-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 -104.83334437 -10.56711470 -8.03562048 -1.16989499 -0.66962156
0.11983629 0.24411840 0.27660105 0.45369004 0.51260624
0.73076391 0.93750758 1.04418315 1.13246424 1.46950634
1.51823998 1.59358457 1.64742144 2.16704715 2.28803941
2.43169652 2.46879023 2.75920613 3.21418889 3.93346368
2 B1 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524
1.13771663 1.38239580 1.55207840 1.78654994 2.18455660
2.31623089 3.21094543 3.89122131 3.91483302 4.29126922
4.39034474 4.73257834 5.30636810 6.25852154 6.32616373
8.44783016 8.68527946
3 B2 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524
1.13771663 1.38239580 1.55207840 1.78654994 2.18455660
2.31623089 3.21094543 3.89122131 3.91483302 4.29126922
4.39034474 4.73257834 5.30636810 6.25852154 6.32616373
8.44783016 8.68527946
4 A2 0.51260624 1.46950634 1.51823998 2.46879023 3.93346368
4.00626933 4.20581908 4.36686879 7.37262435 8.26189713
8.70847297
E(LUMO) : 0.11983629 au (symmetry 1)
- E(HOMO) : -0.48271619 au (symmetry 3)
------------------------------------------
gap : 0.60255248 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.437 0.417
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.069933867876
@ Nuclear repulsion: 8.500000000000
@ Electronic energy: -468.569933867876
@ Final gradient norm: 0.000000689629
Date and time (Linux) : Wed Jan 22 19:10:05 2020
Host name : nazare092.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 0.0023 0.0076 -0.6132 0.7401 0.1834 0.1023
2 H :s -0.0004 -0.0005 -0.0035 0.0412 -0.0425 0.2541 -0.4212
3 H :s -0.0003 -0.0008 -0.0080 0.2338 -0.2137 0.4379 1.9042
4 H :s -0.0000 -0.0011 -0.0021 0.1728 -0.1894 3.2129 -0.1638
5 H :pz 0.0002 0.0003 0.0005 -0.0111 0.0069 0.0460 0.0422
6 H :pz -0.0010 -0.0003 -0.0015 -0.0035 0.0107 -0.1252 -0.3073
7 H :pz -0.0001 0.0002 -0.0016 -0.0071 -0.0135 0.6341 0.1276
11 H :dxx -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986
12 H :dyy -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986
13 H :dzz -0.0001 0.0001 -0.0003 -0.0025 -0.0009 0.1211 -0.1705
14 H :fxxz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098
15 H :fyyz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098
16 H :fzzz 0.0001 0.0001 0.0001 -0.0015 0.0006 0.0274 0.0112
17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0009 0.0040
18 Cl :s -0.0021 1.0051 -0.0024 0.0097 -0.0107 -0.0250 0.0637
19 Cl :s -0.0055 0.0166 0.0065 -0.8825 -0.3780 -0.3014 -0.0037
20 Cl :s -0.0010 -0.0093 0.0010 -0.0288 0.0274 0.5211 -1.2439
21 Cl :s 0.0036 0.0163 0.0017 0.0572 0.0040 0.0661 0.6288
22 Cl :s 0.0013 -0.0013 -0.0021 0.0713 -0.2120 -4.9341 2.5396
23 Cl :pz 0.0032 0.0035 -0.9890 -0.0121 0.0154 -0.1541 -0.3325
24 Cl :pz 0.0105 0.0227 0.0343 0.1729 -0.7890 -0.3422 -1.2955
25 Cl :pz -0.0063 -0.0152 -0.0220 0.0085 -0.0116 0.7965 2.3116
26 Cl :pz -0.0062 -0.0127 -0.0278 -0.0466 0.0341 -0.6268 -5.5439
27 Cl :pz -0.0024 -0.0054 -0.0072 -0.0358 0.0833 1.5186 2.3776
28 Cl :dxx 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670
29 Cl :dyy 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670
30 Cl :dzz 0.0005 -0.0010 0.0008 -0.0195 0.0372 0.0274 0.0201
31 Cl :dxx -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421
32 Cl :dyy -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421
33 Cl :dzz 0.0000 -0.0045 -0.0029 0.0147 -0.0359 -0.0575 -0.1399
34 Cl :dxx 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887
35 Cl :dyy 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887
36 Cl :dzz 0.0001 -0.0013 0.0010 -0.0133 0.0468 0.1592 -0.6618
37 Cl :fxxz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353
38 Cl :fyyz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353
39 Cl :fzzz 0.0002 0.0008 0.0011 0.0017 -0.0020 0.0126 0.0077
40 Cl :fxxz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976
41 Cl :fyyz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976
42 Cl :fzzz 0.0001 0.0002 0.0010 0.0037 -0.0053 0.1978 0.6743
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169
44 Cl :g500 0.0000 -0.0012 -0.0001 0.0023 -0.0057 0.0023 -0.0337
45 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169
47 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157
Orbital 8 9 10 11 12 13 14
1 H :s 0.1762 0.2373 -0.0000 -0.7340 0.3395 -1.7887 0.5266
2 H :s -0.3492 -0.3345 -0.0000 -0.3852 1.1815 -2.9691 2.0206
3 H :s -0.8936 -2.4040 -0.0000 4.0246 10.1506 -0.7813 18.1558
4 H :s 1.7010 -4.4752 0.0000 -0.1537 -0.8281 0.3950 3.3138
5 H :pz -0.0273 -0.0958 0.0000 -0.5389 -0.2112 0.6797 -0.1798
6 H :pz -0.0357 0.2875 -0.0000 1.7410 1.2694 -3.4668 1.4320
7 H :pz -0.8384 -1.7327 -0.0000 -1.2789 3.8643 -0.5862 8.7182
8 H :dxx -0.0038 -0.0033 -0.0013 -0.0086 0.0038 -0.0159 0.0077
9 H :dyy -0.0038 -0.0033 0.0013 -0.0086 0.0038 -0.0159 0.0077
10 H :dzz -0.0053 -0.0100 -0.0000 -0.0230 0.0145 -0.0513 0.0235
11 H :dxx -0.0625 -0.0638 0.0026 -0.1178 0.1066 -0.5651 0.1455
12 H :dyy -0.0625 -0.0638 -0.0026 -0.1178 0.1066 -0.5651 0.1455
13 H :dzz -0.1494 -0.1408 -0.0000 -0.3461 0.4309 -0.8608 0.8323
14 H :fxxz -0.0127 -0.0305 -0.0005 -0.1938 -0.0722 0.2330 -0.0598
15 H :fyyz -0.0127 -0.0305 0.0005 -0.1938 -0.0722 0.2330 -0.0598
16 H :fzzz -0.0168 -0.0491 0.0000 -0.2191 -0.0576 0.2384 -0.0118
17 Cl :s -0.0121 0.0081 -0.0000 -0.0046 0.0257 -0.0005 -0.0194
18 Cl :s -0.2107 0.1384 0.0000 -0.0859 0.4877 0.0009 -0.3897
19 Cl :s -0.4194 0.0699 0.0000 -0.3234 1.8140 0.0856 -1.5161
20 Cl :s 4.0265 -3.8045 -0.0000 2.5066 -8.5997 -0.7174 11.0176
21 Cl :s 0.5221 1.4496 0.0000 -1.6519 2.0207 4.1498 -22.7048
22 Cl :s -14.1433 16.3192 0.0000 -5.4216 14.6923 -0.2299 -19.1075
23 Cl :pz 0.0131 0.5188 0.0000 -0.0628 -0.0740 -0.8604 -0.1485
24 Cl :pz 0.3481 2.2680 0.0000 -0.0716 0.1846 -2.7764 -0.0540
25 Cl :pz -0.0819 -2.8986 0.0000 0.7922 1.3424 6.5398 1.6360
26 Cl :pz -1.0128 4.1259 -0.0000 -2.5614 2.9657 -19.7574 8.4618
27 Cl :pz 0.8697 -3.9247 0.0000 1.4967 0.6418 1.7751 3.2181
28 Cl :dxx 0.0847 -0.1102 -0.0682 0.1048 -0.2626 0.0347 0.1792
29 Cl :dyy 0.0847 -0.1102 0.0682 0.1048 -0.2626 0.0347 0.1792
30 Cl :dzz 0.1826 -0.0595 0.0000 -0.0909 -0.1979 -0.0709 0.2818
31 Cl :dxx 0.5602 -0.5351 -0.0520 0.2770 -1.0924 -0.2270 1.6644
32 Cl :dyy 0.5602 -0.5351 0.0520 0.2770 -1.0924 -0.2270 1.6644
33 Cl :dzz 0.5771 -0.3766 -0.0000 0.7790 -1.5771 0.4777 0.6490
34 Cl :dxx 2.1422 -2.2031 -0.4876 1.2307 -3.4800 -0.3119 3.1947
35 Cl :dyy 2.1422 -2.2031 0.4876 1.2307 -3.4800 -0.3119 3.1947
36 Cl :dzz 2.6163 -1.1332 0.0000 -0.0157 -5.9233 1.8973 -1.0476
37 Cl :fxxz 0.0030 -0.0239 -0.0006 0.0299 0.0206 0.0746 0.0073
38 Cl :fyyz 0.0030 -0.0239 0.0006 0.0299 0.0206 0.0746 0.0073
39 Cl :fzzz -0.0136 -0.0265 0.0000 -0.0301 0.0491 0.0228 0.0825
40 Cl :fxxz 0.0287 -0.6654 0.0094 0.2936 0.2471 2.1829 0.1246
41 Cl :fyyz 0.0287 -0.6654 -0.0094 0.2936 0.2471 2.1829 0.1246
42 Cl :fzzz -0.0496 -0.7844 0.0000 0.3926 0.6248 1.7255 0.6945
43 Cl :g500 0.0257 -0.0252 0.0083 0.0209 -0.0716 0.0098 0.0536
44 Cl :g500 0.0513 -0.0504 -0.0000 0.0418 -0.1431 0.0197 0.1072
45 Cl :g500 0.0648 -0.0653 0.0063 0.0071 -0.1116 -0.0282 0.1647
46 Cl :g500 0.0257 -0.0252 -0.0083 0.0209 -0.0716 0.0098 0.0536
47 Cl :g500 0.0648 -0.0653 -0.0063 0.0071 -0.1116 -0.0282 0.1647
48 Cl :g500 0.0484 -0.0322 0.0000 -0.0148 -0.0736 0.0184 0.0597
Orbital 15
11 H :dxx -0.0358
12 H :dyy 0.0358
28 Cl :dxx -0.4557
29 Cl :dyy 0.4557
31 Cl :dxx 0.7954
32 Cl :dyy -0.7954
34 Cl :dxx 0.5176
35 Cl :dyy -0.5176
40 Cl :fxxz 0.0433
41 Cl :fyyz -0.0433
43 Cl :g500 -0.1482
45 Cl :g500 -0.1474
46 Cl :g500 0.1482
47 Cl :g500 0.1474
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311
2 H :px -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427
3 H :px -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780
4 H :dxz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098
5 H :dxz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713
6 H :fxxx 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
7 H :fxyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
8 H :fxzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182
9 Cl :px 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317
10 Cl :px -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882
11 Cl :px 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545
12 Cl :px 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108
13 Cl :px 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296
14 Cl :dxz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377
15 Cl :dxz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807
16 Cl :dxz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979
17 Cl :fxxx -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
18 Cl :fxyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
19 Cl :fxzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005
20 Cl :fxxx -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
21 Cl :fxyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
22 Cl :fxzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527
23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318
Orbital 8 9 10 11 12
1 H :px -0.0000 0.0398 2.2081 -0.6698 -1.1398
2 H :px 0.0000 -0.3824 -8.5101 2.5735 5.0831
3 H :px 0.0000 -2.6527 1.6025 -0.7008 2.4022
4 H :dxz -0.0000 0.0225 -0.0366 0.0013 -0.1518
5 H :dxz 0.0000 -0.8843 0.2815 -0.1220 2.9111
6 H :fxxx 0.0005 0.0048 0.8278 -0.2459 -0.4018
7 H :fxyy -0.0015 0.0048 0.8278 -0.2459 -0.4018
8 H :fxzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890
9 Cl :px 0.0000 0.0508 0.1718 1.0211 1.0163
10 Cl :px 0.0000 0.0762 0.9390 4.6643 3.3071
11 Cl :px -0.0000 -0.5415 -2.2297 -11.4337 -4.0229
12 Cl :px -0.0000 2.7235 6.3150 30.7861 1.8491
13 Cl :px -0.0000 0.2424 -0.8203 -2.6274 -1.1795
14 Cl :dxz -0.0000 0.2736 -0.4331 0.1679 0.5619
15 Cl :dxz 0.0000 -0.6275 0.7170 -0.3370 -0.0749
16 Cl :dxz -0.0000 -1.9644 0.1686 -0.1936 1.6166
17 Cl :fxxx 0.0217 0.0012 -0.0248 -0.1867 -0.0203
18 Cl :fxyy -0.0650 0.0012 -0.0248 -0.1867 -0.0203
19 Cl :fxzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242
20 Cl :fxxx -0.2168 -0.4107 -0.9698 -4.1637 -0.4478
21 Cl :fxyy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478
22 Cl :fxzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356
23 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461
24 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461
25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311
2 H :py -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427
3 H :py -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780
4 H :dyz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098
5 H :dyz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713
6 H :fxxy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
7 H :fyyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
8 H :fyzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182
9 Cl :py 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317
10 Cl :py -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882
11 Cl :py 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545
12 Cl :py 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108
13 Cl :py 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296
14 Cl :dyz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377
15 Cl :dyz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807
16 Cl :dyz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979
17 Cl :fxxy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
18 Cl :fyyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
19 Cl :fyzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005
20 Cl :fxxy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
21 Cl :fyyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
22 Cl :fyzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527
23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318
Orbital 8 9 10 11 12
1 H :py -0.0000 0.0398 2.2081 -0.6698 -1.1398
2 H :py 0.0000 -0.3824 -8.5101 2.5735 5.0831
3 H :py 0.0000 -2.6527 1.6025 -0.7008 2.4022
4 H :dyz -0.0000 0.0225 -0.0366 0.0013 -0.1518
5 H :dyz 0.0000 -0.8843 0.2815 -0.1220 2.9111
6 H :fxxy -0.0015 0.0048 0.8278 -0.2459 -0.4018
7 H :fyyy 0.0005 0.0048 0.8278 -0.2459 -0.4018
8 H :fyzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890
9 Cl :py 0.0000 0.0508 0.1718 1.0211 1.0163
10 Cl :py 0.0000 0.0762 0.9390 4.6643 3.3071
11 Cl :py -0.0000 -0.5415 -2.2297 -11.4337 -4.0229
12 Cl :py -0.0000 2.7235 6.3150 30.7861 1.8491
13 Cl :py -0.0000 0.2424 -0.8203 -2.6274 -1.1795
14 Cl :dyz -0.0000 0.2736 -0.4331 0.1679 0.5619
15 Cl :dyz 0.0000 -0.6275 0.7170 -0.3370 -0.0749
16 Cl :dyz -0.0000 -1.9644 0.1686 -0.1936 1.6166
17 Cl :fxxy -0.0650 0.0012 -0.0248 -0.1867 -0.0203
18 Cl :fyyy 0.0217 0.0012 -0.0248 -0.1867 -0.0203
19 Cl :fyzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242
20 Cl :fxxy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478
21 Cl :fyyy -0.2168 -0.4107 -0.9698 -4.1637 -0.4478
22 Cl :fyzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356
23 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461
24 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461
25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0026 0.0106 -0.0225 -0.1509 0.0000 -0.0026 -0.0679
2 H :dxy -0.0052 -0.0717 0.1077 1.3750 0.0000 0.0084 0.2352
3 H :fxyz 0.0009 0.0032 -0.0248 0.0203 0.0000 -0.0108 -0.1098
4 Cl :dxy 0.1363 -0.9114 -0.1204 -0.1158 0.0000 -0.3724 0.0501
5 Cl :dxy 0.1040 1.5908 0.1961 0.1967 -0.0000 -2.4765 0.1669
6 Cl :dxy 0.9753 1.0352 0.0795 -0.3141 0.0000 -0.6117 -0.0149
7 Cl :fxyz 0.0012 -0.0026 0.0960 -0.0431 0.0000 0.0355 1.0741
8 Cl :fxyz -0.0188 0.0865 -0.9973 0.8055 -0.0000 -0.0154 -0.4951
9 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 -0.2887 0.4420 0.0162
10 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 0.2887 0.4420 0.0162
11 Cl :g500 -0.0126 -0.2947 -0.0299 -0.0404 0.0000 0.3427 -0.3112
Orbital 8 9 10
1 H :dxy 0.0297 0.1300 -1.2578
2 H :dxy -0.7366 0.6503 0.8637
3 H :fxyz -0.0685 1.2961 0.2181
4 Cl :dxy -0.0045 -0.2266 0.0460
5 Cl :dxy -0.3610 0.7103 -0.2318
6 Cl :dxy 0.1015 -0.0301 -0.1531
7 Cl :fxyz 0.5809 0.5049 -0.0616
8 Cl :fxyz -0.7140 0.3036 0.2872
9 Cl :g500 -0.0489 -0.0459 0.0233
10 Cl :g500 -0.0489 -0.0459 0.0233
11 Cl :g500 0.7645 -0.6075 -0.0221
Total CPU time used in SIRIUS : 1.52 seconds
Total wall time used in SIRIUS : 0.44 seconds
Date and time (Linux) : Wed Jan 22 19:10:05 2020
Host name : nazare092.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 : -460.4259358647897784
Iter. 1: Coupled cluster CC2 energy : -460.4259019126466796
Iter. 2: Coupled cluster CC2 energy : -460.4270444354783081
Iter. 3: Coupled cluster CC2 energy : -460.4271189883554030
Iter. 4: Coupled cluster CC2 energy : -460.4270754525121561
Iter. 5: Coupled cluster CC2 energy : -460.4270776895118047
Iter. 6: Coupled cluster CC2 energy : -460.4270788695737338
Iter. 7: Coupled cluster CC2 energy : -460.4270786632642967
Iter. 8: Coupled cluster CC2 energy : -460.4270786133077991
Iter. 9: Coupled cluster CC2 energy : -460.4270786222605238
CC2 energy converged to within 0.10D-07 is -460.427078622261
Final 2-norm of the CC vector function: 3.05515572D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0699338679
Total MP2 energy: -460.4259358648
Total CC2 energy: -460.4270786223
+--------------------------------------------+
! 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.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5197159530 14.1421904780
2 0.5234144028 14.2428304160
3 0.5661252153 15.4050507432
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.907362669228405
@@ 1 2 -459.903664219447649
@@ 1 3 -459.860953407005638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5740 %
Double Excitation Contribution : 2.4260 %
||T1||/||T2|| : 6.3420
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 | | 0.694996 |
| 3 3 | 1 2 | 285 | | -0.694996 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047920 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5622 %
Double Excitation Contribution : 3.4378 %
||T1||/||T2|| : 5.2998
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 | | 0.911896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041865 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038829 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.049738 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038829 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.049738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9172
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5400 %
Double Excitation Contribution : 2.4600 %
||T1||/||T2|| : 6.2969
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 | | -0.693395 |
| 3 3 | 2 2 | 286 | | 0.693395 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.009182 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.007969 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013277 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.007684 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.008343 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008595 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008366 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011748 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008295 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008277 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.012852 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.007148 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.007926 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008667 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.006676 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.009182 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.007969 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013277 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.007684 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.008343 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008595 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008366 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011748 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008295 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008277 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.012852 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.007148 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.007926 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008667 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.006676 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.022666 |
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.006800 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014875 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.009351 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024852 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.013773 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.007702 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.018431 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.006361 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.011152 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.017503 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | 41855 | -0.006291 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.017503 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009336 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009336 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | 40713 | 0.006291 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.022666 |
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.006800 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014875 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.009351 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024852 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.013773 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.007702 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.018431 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.006361 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.011152 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.007776 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.024550 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.010245 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.009418 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.008787 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009340 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.010963 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.015312 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.007249 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009143 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008398 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009497 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | 0.006530 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.026723 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012387 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.013191 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016153 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007446 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009099 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.013386 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.018285 |
| 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | 0.006914 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018766 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.007776 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.024550 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.010245 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.009418 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.026723 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012387 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.013191 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016153 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.008787 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009340 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.010963 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.015312 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.007249 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009143 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008398 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009497 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | -0.006530 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018766 |
| 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | -0.006914 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007446 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009099 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.013386 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.018285 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014106 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007875 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.007913 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009160 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014106 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007875 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.007913 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009160 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.012716 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.008880 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.008880 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.012716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.006274
--------------------------
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.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4808459397 13.0844836121
2 0.4884713192 13.2919807436
3 0.5074738465 13.8090658148
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.946232682520019
@@ 1 2 -459.938607303013896
@@ 1 3 -459.919604775717062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2538 %
Double Excitation Contribution (+/-): 0.2268 % / 0.5194 %
||T1||/||T2|| : 11.5328
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 | | 0.667289 |
| 1 1 | 2 5 | 174 | | 0.291859 |
| 1 1 | 3 5 | 175 | | 0.278166 |
| 1 1 | 4 5 | 176 | | 0.302132 |
| 2 2 | 1 2 | 239 | | -0.274707 |
| 2 2 | 2 2 | 240 | | 0.251640 |
| 3 3 | 1 2 | 285 | | -0.274707 |
| 3 3 | 2 2 | 286 | | 0.251640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004827 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.008156 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.003767 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.007398 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.012887 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010661 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008209 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.004289 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.003894 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.003525 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006775 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.004590 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.003565 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005618 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004037 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.005650 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005170 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004772 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006936 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009358 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007799 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.006180 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.006613 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003690 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.003677 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005947 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.003811 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007833 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.014255 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004432 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005158 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003813 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006436 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004581 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005401 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006672 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.012546 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016993 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003884 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008741 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007581 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007759 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.006955 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005005 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004641 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005111 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.003469 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003595 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004222 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.006334 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004488 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003947 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003646 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007833 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.014255 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004432 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005158 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003813 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006436 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004581 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005401 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006672 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.012546 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016993 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003884 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008741 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007581 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007759 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.006955 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005005 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004641 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005111 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003469 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003595 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.004222 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.006334 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004488 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003947 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003646 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.004529 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.004757 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.011830 |
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004036 |
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004036 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.004529 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.004757 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003564 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003832 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | -0.004442 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005134 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004675 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003537 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.004165 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | 0.004442 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.004675 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.004222 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.004165 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005895 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.003834 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005895 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.003834 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.003615 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.003615 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003564 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003832 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | 0.004442 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.004675 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.004222 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.004165 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | 0.004442 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005134 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004675 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003537 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.004165 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005895 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.003834 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005895 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.003834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.003455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3334 %
Double Excitation Contribution (+/-): 0.2635 % / 0.4032 %
||T1||/||T2|| : 12.2067
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 | | 0.203393 |
| 1 1 | 3 5 | 175 | | 0.203628 |
| 2 2 | 1 2 | 239 | | 0.633183 |
| 3 3 | 1 2 | 285 | | 0.633183 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2109 %
Double Excitation Contribution (+/-): 0.2000 % / 0.5891 %
||T1||/||T2|| : 11.2126
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 | | -0.698273 |
| 3 3 | 1 2 | 285 | | 0.698273 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017767
*******************************************************************************
--------------------------
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 0.3541214282 9.6361342386
2 0.4359443496 11.8626491900
3 0.4852220434 13.2035634513
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.072957194103424
@@ 2 2 -459.991134272703221
@@ 2 3 -459.941856578814964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8357 %
Double Excitation Contribution : 3.1643 %
||T1||/||T2|| : 5.5320
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 | | 0.940608 |
| 1 2 | 4 2 | 162 | | 0.224529 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.066906 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2214 %
Double Excitation Contribution : 2.7786 %
||T1||/||T2|| : 5.9152
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 | | -0.199070 |
| 1 2 | 2 2 | 160 | | 0.584479 |
| 1 2 | 3 2 | 161 | | 0.726463 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.042442 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.033767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution : 3.1078 %
||T1||/||T2|| : 5.5836
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 | | 0.763035 |
| 1 2 | 3 2 | 161 | | -0.606765 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046366 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.048295 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042136 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.056016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
*******************************************************************************
--------------------------
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 0.3379905174 9.1971898274
2 0.4046376082 11.0107494238
3 0.4769347703 12.9780552767
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.089088104894699
@@ 2 2 -460.022441014013907
@@ 2 3 -459.950143851996927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0890 %
Double Excitation Contribution (+/-): 0.2446 % / 0.6664 %
||T1||/||T2|| : 10.4295
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 | | 0.897346 |
| 1 2 | 2 2 | 160 | | 0.242004 |
| 1 2 | 4 2 | 162 | | 0.293621 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.028410 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020337 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.023986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.1878 % / 0.5376 %
||T1||/||T2|| : 11.6985
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 | | -0.335678 |
| 1 2 | 2 2 | 160 | | 0.483084 |
| 1 2 | 3 2 | 161 | | 0.761635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004014 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004032 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.003568 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.003918 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004159 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004592 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003641 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006169 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005530 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009387 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004917 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003421 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005381 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.003816 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004987 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.005608 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.003671 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.008388 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.006565 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004208 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.006314 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.003602 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.004778 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006641 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009527 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004289 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.003738 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005076 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.010771 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010070 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005350 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.003419 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005721 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004494 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004600 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012402 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006837 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006027 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003951 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004116 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.006884 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.004061 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005163 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.003728 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.003575 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005660 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.003491 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.003566 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004637 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004165 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004165 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004084 |
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.003484 |
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003573 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005832 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005907 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006870 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.003956 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005824 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.013090 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006374 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006348 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.010129 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.013505 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005940 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006947 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005746 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006234 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.008201 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.005204 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005560 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.008483 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004033 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007353 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004178 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004716 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006199 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013335 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004177 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004785 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007519 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003951 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.005913 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004160 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.007403 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006271 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.011718 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004465 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.003618 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006400 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005064 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003858 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004360 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | 0.003648 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004697 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.003811 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.010971 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.003455 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.003960 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.004723 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004251 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004615 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004754 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004436 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006225 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003787 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004692 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.005913 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004160 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.007403 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006271 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.011718 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.003618 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006400 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.003956 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005824 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005660 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004157 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.003491 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004495 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004178 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004465 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004993 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003476 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003465 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003637 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003951 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.003994 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005422 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004386 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004305 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.003770 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.003407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.2481 % / 0.6839 %
||T1||/||T2|| : 10.3098
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 | | 0.813254 |
| 1 2 | 3 2 | 161 | | -0.548542 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021403 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023980 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
*******************************************************************************
--------------------------
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 0.3541214282 9.6361342386
2 0.4359443496 11.8626491900
3 0.4852220434 13.2035634513
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.072957194103367
@@ 3 2 -459.991134272703164
@@ 3 3 -459.941856578814964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8357 %
Double Excitation Contribution : 3.1643 %
||T1||/||T2|| : 5.5320
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 | | 0.940608 |
| 1 3 | 4 2 | 184 | | 0.224529 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.066906 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2214 %
Double Excitation Contribution : 2.7786 %
||T1||/||T2|| : 5.9152
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 | | -0.199070 |
| 1 3 | 2 2 | 182 | | 0.584479 |
| 1 3 | 3 2 | 183 | | 0.726463 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.033767 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.042442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution : 3.1078 %
||T1||/||T2|| : 5.5836
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 | | 0.763035 |
| 1 3 | 3 2 | 183 | | -0.606765 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046366 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.056016 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042136 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.048295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
*******************************************************************************
--------------------------
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 0.3379905174 9.1971898274
2 0.4046376082 11.0107494238
3 0.4769347703 12.9780552767
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.089088104894699
@@ 3 2 -460.022441014013850
@@ 3 3 -459.950143851996870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0890 %
Double Excitation Contribution (+/-): 0.2446 % / 0.6664 %
||T1||/||T2|| : 10.4295
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 | | 0.897346 |
| 1 3 | 2 2 | 182 | | 0.242004 |
| 1 3 | 4 2 | 184 | | 0.293621 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.028410 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.023986 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.1878 % / 0.5376 %
||T1||/||T2|| : 11.6985
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 | | -0.335678 |
| 1 3 | 2 2 | 182 | | 0.483084 |
| 1 3 | 3 2 | 183 | | 0.761635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004014 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004032 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.003568 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.003918 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.005913 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004160 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.007403 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006271 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.011718 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.003618 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006400 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.003956 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005824 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004159 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004592 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003641 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006169 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005530 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009387 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004917 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003421 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005381 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004157 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004495 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.003816 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004987 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.013090 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006374 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006348 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009527 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004289 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005076 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.010971 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.003455 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.003960 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.004723 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.008483 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004033 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007353 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004178 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004716 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.010771 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010070 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005350 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.003419 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005721 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004494 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004600 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.003618 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006400 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004251 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004615 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.003566 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004637 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004165 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004754 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004436 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006225 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003787 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004692 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006870 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.005608 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.003671 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.008388 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.006565 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004208 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.003728 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.003575 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.013505 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006947 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006234 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.006314 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.003602 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.004778 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.008201 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.005204 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005560 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013335 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007519 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003951 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012402 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006837 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006027 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003951 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004116 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.006884 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.004061 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005163 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.005913 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004160 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.007403 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006271 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.011718 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004465 |
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003858 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | 0.003648 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004165 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004084 |
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.003484 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004697 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.003811 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005832 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.003956 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005824 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004178 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004465 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003951 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.010129 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006641 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006199 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005660 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005422 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005064 |
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003573 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004177 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.003491 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004386 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004993 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003465 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005660 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.003491 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004305 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005940 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003476 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004360 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005907 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.003770 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005746 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.003738 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004785 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003637 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003951 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.003994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.003407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.2481 % / 0.6839 %
||T1||/||T2|| : 10.3098
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 | | 0.813254 |
| 1 3 | 3 2 | 183 | | -0.548542 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023980 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028507 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
*******************************************************************************
--------------------------
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 0.5197159493 14.1421903752
2 0.5233232108 14.2403489558
3 0.5621389433 15.2965787661
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.907362673006389
@@ 4 2 -459.903755411433224
@@ 4 3 -459.864939678937446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0646 %
Double Excitation Contribution : 2.9354 %
||T1||/||T2|| : 5.7504
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 | | 0.693177 |
| 3 2 | 1 2 | 79 | | 0.693182 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050708 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044879 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044879 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2135 %
Double Excitation Contribution : 2.7865 %
||T1||/||T2|| : 5.9065
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 | | 0.693334 |
| 3 2 | 1 2 | 79 | | -0.693332 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042344 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042344 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042344 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5184 %
Double Excitation Contribution : 2.4816 %
||T1||/||T2|| : 6.2687
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 | | 0.692374 |
| 3 2 | 2 2 | 80 | | -0.692363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007526 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007526 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010230 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009414 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010230 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009414 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008822 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009425 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.010883 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.026839 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.007331 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012451 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026839 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012452 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008354 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013189 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006508 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016087 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.013190 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016087 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026839 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.013190 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012452 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016087 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008822 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008356 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009425 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.010882 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.026839 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013191 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.007332 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006509 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012452 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016087 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013319 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007632 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007631 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013319 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007631 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013319 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013319 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007632 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.009132 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008134 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.008056 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.007884 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007832 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008523 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009132 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006597 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.008222 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011611 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012702 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016294 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010407 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007724 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012691 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007117 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011404 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014066 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007869 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.007884 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.024394 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008065 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010564 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011874 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012691 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008465 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008599 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008348 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007201 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014064 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007869 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.007885 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.009132 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009031 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.007906 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013110 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014065 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007573 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007869 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015508 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008065 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010212 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012691 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010810 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009037 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.006837 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012691 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008134 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.008057 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007885 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007832 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008522 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009132 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006597 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010564 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011874 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012691 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008465 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.008223 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011611 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012701 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010810 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009037 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.006838 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012691 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012691 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011404 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015508 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008066 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008599 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008348 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007117 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009031 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.007906 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013110 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014065 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007573 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007869 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010211 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012691 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.024394 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008066 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016294 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010407 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007725 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.006301
*******************************************************************************
--------------------------
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 0.5074737772 13.8090639292
2 0.5244664083 14.2714569415
3 0.5362438194 14.5919366001
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.919604845010895
@@ 4 2 -459.902612213959230
@@ 4 3 -459.890834802852567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2109 %
Double Excitation Contribution (+/-): 0.2000 % / 0.5891 %
||T1||/||T2|| : 11.2126
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 | | 0.698272 |
| 3 2 | 1 2 | 79 | | 0.698273 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019647 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.2076 % / 0.6964 %
||T1||/||T2|| : 10.4698
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 | | -0.700023 |
| 3 2 | 1 2 | 79 | | 0.700024 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024363 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3927 %
Double Excitation Contribution (+/-): 0.1426 % / 0.4647 %
||T1||/||T2|| : 12.7933
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 | | 0.693859 |
| 3 2 | 2 2 | 80 | | 0.693851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003643 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003643 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005032 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004599 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005033 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004599 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003497 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004099 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007455 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004451 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005087 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012521 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006048 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004513 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004701 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003601 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005715 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007318 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005087 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012521 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003601 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005715 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006049 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007318 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003497 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004099 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007455 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004513 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004702 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004451 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003502 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005031 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003614 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004869 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003613 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003815 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006607 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003776 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004869 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006820 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006607 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003502 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004676 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003776 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005032 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006848 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.003899 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005377 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.003836 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003882 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003843 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004038 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004166 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | 0.003291 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004515 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003211 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.003905 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004399 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005498 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003898 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006056 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006346 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005140 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003858 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003213 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004335 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012015 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003318 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003774 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005467 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004372 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003686 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004254 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003221 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003218 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004120 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003566 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006310 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003414 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004355 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003873 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006364 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006068 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006953 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003673 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003913 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007475 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003331 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004240 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004113 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004963 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006287 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004924 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003656 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006847 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.003899 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005376 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.003835 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003881 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003843 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004038 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004166 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | -0.003291 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004516 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003212 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003774 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005467 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004373 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.003904 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004399 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005498 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003899 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006056 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004924 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003657 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004335 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006311 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007477 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003330 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003686 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003221 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003219 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004120 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003213 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004354 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003873 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006365 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006068 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006953 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003673 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003913 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004963 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006288 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012017 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003318 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004239 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006345 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004113 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003414 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005140 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003858 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.003117
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 : -460.4270786222605238
Iter. 1: Coupled cluster CCSD energy : -460.4364172440908192
Iter. 2: Coupled cluster CCSD energy : -460.4407462400271811
Iter. 3: Coupled cluster CCSD energy : -460.4406994885364384
Iter. 4: Coupled cluster CCSD energy : -460.4406747542746530
Iter. 5: Coupled cluster CCSD energy : -460.4406827827027087
Iter. 6: Coupled cluster CCSD energy : -460.4406823668482502
Iter. 7: Coupled cluster CCSD energy : -460.4406822179356027
Iter. 8: Coupled cluster CCSD energy : -460.4406822941220412
Iter. 9: Coupled cluster CCSD energy : -460.4406822828119061
Iter. 10: Coupled cluster CCSD energy : -460.4406822789349576
CCSD energy converged to within 0.10D-07 is -460.440682278935
Final 2-norm of the CC vector function: 1.98398101D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.4270786223
Total CCSD energy: -460.4406822789
+--------------------------------------------+
! 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 0.5166997059 14.0601142173
2 0.5198350341 14.1454308389
3 0.5612095603 15.2712889680
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.923982573076273
@@ 1 2 -459.920847244827883
@@ 1 3 -459.879472718621003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7339 %
Double Excitation Contribution : 3.2661 %
||T1||/||T2|| : 5.4422
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 | | 0.691657 |
| 3 3 | 1 2 | 285 | | -0.691657 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053625 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4229 %
Double Excitation Contribution : 4.5771 %
||T1||/||T2|| : 4.5660
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 | | 0.904317 |
| 1 1 | 4 5 | 176 | | 0.203869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.047206 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.048236 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.048236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5223 %
Double Excitation Contribution : 3.4777 %
||T1||/||T2|| : 5.2683
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 | | -0.689483 |
| 3 3 | 2 2 | 286 | | 0.689483 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.011632 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.010079 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.017021 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009041 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.009109 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.007510 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008806 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011843 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008845 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.007682 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014271 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.007833 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010495 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009039 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.007819 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.011632 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.010079 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.017021 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009041 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.009109 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.007510 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008806 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011843 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008845 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.007682 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014271 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.007833 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010495 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009039 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.007819 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.028121 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015314 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.009107 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.028000 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.016087 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009466 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.022709 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012032 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019533 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019533 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009544 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009544 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.028121 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015314 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.009107 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.028000 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.016087 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009466 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.022709 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012032 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008126 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.029110 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012853 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008822 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.012286 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009413 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.008641 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010917 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.010983 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.015080 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016784 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009145 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011157 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010434 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.010243 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008287 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.030915 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015809 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015688 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019431 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009120 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.008190 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010231 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015248 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022149 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022117 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008126 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.029110 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012853 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008822 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.012286 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009413 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.030915 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015809 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015688 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019431 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.008641 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010917 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.010983 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.015080 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016784 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009145 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011157 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010434 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.010243 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008287 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022117 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009120 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.008190 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010231 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015248 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022149 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.019967 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011882 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012361 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012897 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.019967 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011882 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012361 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012897 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008321 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017281 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008614 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008614 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012204 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012204 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008321 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196492
Printed all double excitations greater than 0.007459
--------------------------
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 0.4773171396 12.9884600747
2 0.4866919723 13.2435622512
3 0.5053714068 13.7518555205
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.963365139371660
@@ 1 2 -459.953990306597802
@@ 1 3 -459.935310872086120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.2325 % / 0.7724 %
||T1||/||T2|| : 9.9253
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 | | 0.687429 |
| 1 1 | 2 5 | 174 | | 0.298443 |
| 1 1 | 3 5 | 175 | | 0.304618 |
| 1 1 | 4 5 | 176 | | 0.320704 |
| 2 2 | 1 2 | 239 | | -0.200565 |
| 2 2 | 2 2 | 240 | | 0.261668 |
| 3 3 | 1 2 | 285 | | -0.200565 |
| 3 3 | 2 2 | 286 | | 0.261668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004583 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.008923 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.008222 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.014854 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010340 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010360 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005235 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004912 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004359 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006957 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005887 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.007239 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.005769 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004097 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.007929 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004592 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006583 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005641 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007274 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010954 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008517 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.006873 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008199 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004027 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004540 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004590 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007274 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004430 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.006936 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.015478 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004884 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006842 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007987 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004678 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007093 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004036 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008932 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013586 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017110 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011722 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007737 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008562 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.006934 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005289 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004391 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005331 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005570 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004635 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.006889 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004428 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.006936 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.015478 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004884 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006842 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007987 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004678 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007093 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004036 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008932 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013586 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017110 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011722 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007737 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008562 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.006934 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005289 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004391 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005331 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005570 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.004635 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.006889 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004428 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.005962 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009747 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.005962 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004211 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004542 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007158 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004132 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004679 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.005595 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.004730 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004826 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006008 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004126 |
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004156 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005212 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.004558 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.005595 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.004635 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.004558 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009394 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004214 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004174 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004638 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005407 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009394 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004174 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004638 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005407 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.004194 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.004194 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004211 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004542 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.005595 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.004635 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.004558 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007158 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004132 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004679 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.005595 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.004730 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004826 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006008 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004126 |
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004156 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005212 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.004558 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009394 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005407 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004174 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004638 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009394 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004214 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004174 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004638 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.004010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2058 %
Double Excitation Contribution (+/-): 0.2904 % / 0.5038 %
||T1||/||T2|| : 11.1763
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 | | 0.656025 |
| 3 3 | 1 2 | 285 | | 0.656025 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.030959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0348 %
Double Excitation Contribution (+/-): 0.1824 % / 0.7828 %
||T1||/||T2|| : 10.1295
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 | | -0.697162 |
| 3 3 | 1 2 | 285 | | 0.697162 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019649
*******************************************************************************
--------------------------
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 0.3531551600 9.6098407437
2 0.4323420949 11.7646268545
3 0.4829088405 13.1406179973
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.087527118963180
@@ 2 2 -460.008340184033955
@@ 2 3 -459.957773438433037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1408 %
Double Excitation Contribution : 3.8592 %
||T1||/||T2|| : 4.9912
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 | | 0.932081 |
| 1 2 | 4 2 | 162 | | 0.232292 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.069126 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.050649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2235 %
Double Excitation Contribution : 3.7765 %
||T1||/||T2|| : 5.0477
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 | | -0.214217 |
| 1 2 | 2 2 | 160 | | 0.563901 |
| 1 2 | 3 2 | 161 | | 0.730813 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.051512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0491 %
Double Excitation Contribution : 3.9509 %
||T1||/||T2|| : 4.9306
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 | | 0.769056 |
| 1 2 | 3 2 | 161 | | -0.590671 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.047293 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052620 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044551 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.061003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039754
*******************************************************************************
--------------------------
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 0.3367324580 9.1629562900
2 0.4020041346 10.9390889601
3 0.4750198157 12.9259467132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103949820955620
@@ 2 2 -460.038678144353412
@@ 2 3 -459.965662463204410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9441 %
Double Excitation Contribution (+/-): 0.2182 % / 0.8378 %
||T1||/||T2|| : 9.6801
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 | | 0.888830 |
| 1 2 | 2 2 | 160 | | 0.252259 |
| 1 2 | 4 2 | 162 | | 0.301178 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.029996 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.023508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0893 %
Double Excitation Contribution (+/-): 0.1797 % / 0.7309 %
||T1||/||T2|| : 10.4312
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 | | -0.349079 |
| 1 2 | 2 2 | 160 | | 0.470274 |
| 1 2 | 3 2 | 161 | | 0.763500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005178 |
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003892 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004932 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004280 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004057 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004504 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004182 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004311 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.003977 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004621 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006921 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005014 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010675 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004226 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006677 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004170 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006628 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004319 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004027 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006124 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.005317 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004056 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.008389 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.006744 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004329 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.007418 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005937 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.005743 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009402 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004317 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005180 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.010190 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.009109 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006245 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004570 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007754 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004815 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004538 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005780 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.015377 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008467 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007022 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005607 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005340 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.006659 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005415 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003861 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004199 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006670 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005546 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004739 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004149 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006119 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006007 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007042 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005057 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007633 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.013728 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006018 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007230 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009829 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014206 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005571 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007017 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005675 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006924 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.008729 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.005826 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006100 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.010418 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009782 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006075 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005787 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004307 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005680 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015250 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004190 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004269 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008375 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005607 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006347 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.003981 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008457 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006022 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013759 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006101 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004310 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007985 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004747 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004437 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004730 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.003915 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.012102 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004428 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005264 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004486 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004585 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004612 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004700 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006033 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003921 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005596 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006347 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.003981 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008457 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006022 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013759 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004310 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007985 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005057 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007633 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006670 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004807 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005054 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.003922 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006075 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006101 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004307 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004570 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005541 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004354 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004347 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005607 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004618 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006149 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004386 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004943 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004804 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004287 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.003817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8959 %
Double Excitation Contribution (+/-): 0.2269 % / 0.8771 %
||T1||/||T2|| : 9.4643
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 | | 0.816462 |
| 1 2 | 3 2 | 161 | | -0.540458 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021038 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024959 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021015
*******************************************************************************
--------------------------
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 0.3531551600 9.6098407437
2 0.4323420949 11.7646268545
3 0.4829088405 13.1406179973
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.087527118962669
@@ 3 2 -460.008340184033386
@@ 3 3 -459.957773438432469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1408 %
Double Excitation Contribution : 3.8592 %
||T1||/||T2|| : 4.9912
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 | | 0.932081 |
| 1 3 | 4 2 | 184 | | 0.232292 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.069126 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.050649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2235 %
Double Excitation Contribution : 3.7765 %
||T1||/||T2|| : 5.0477
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 | | -0.214217 |
| 1 3 | 2 2 | 182 | | 0.563901 |
| 1 3 | 3 2 | 183 | | 0.730813 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.051512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0491 %
Double Excitation Contribution : 3.9509 %
||T1||/||T2|| : 4.9306
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 | | 0.769056 |
| 1 3 | 3 2 | 183 | | -0.590671 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.047293 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.061003 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044551 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039754
*******************************************************************************
--------------------------
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 0.3367324580 9.1629562901
2 0.4020041346 10.9390889601
3 0.4750198157 12.9259467132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103949820954995
@@ 3 2 -460.038678144352843
@@ 3 3 -459.965662463203842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9441 %
Double Excitation Contribution (+/-): 0.2182 % / 0.8378 %
||T1||/||T2|| : 9.6801
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 | | 0.888830 |
| 1 3 | 2 2 | 182 | | 0.252259 |
| 1 3 | 4 2 | 184 | | 0.301178 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.029996 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.023508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0893 %
Double Excitation Contribution (+/-): 0.1797 % / 0.7309 %
||T1||/||T2|| : 10.4312
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 | | -0.349079 |
| 1 3 | 2 2 | 182 | | 0.470274 |
| 1 3 | 3 2 | 183 | | 0.763500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005178 |
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003892 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004932 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004280 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004057 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004504 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004182 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006347 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.003981 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008457 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006022 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013759 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004310 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007985 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005057 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007633 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004311 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004621 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.003977 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006921 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005014 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010675 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004226 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006677 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004170 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006628 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004807 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005054 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.003922 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004319 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004027 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006124 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.013728 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006018 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007230 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009402 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004317 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005180 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.012102 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004428 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005264 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.010418 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009782 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006075 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005787 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004307 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.010190 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.009109 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006245 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004570 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007754 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004815 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004538 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005780 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004310 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007985 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004486 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004585 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005546 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004739 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004612 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004700 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006033 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003921 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005596 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007042 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.005317 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004056 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.008389 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.006744 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004329 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004199 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014206 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007017 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006924 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.007418 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005937 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.008729 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.005826 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006100 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015250 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008375 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005607 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.015377 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008467 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007022 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005607 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005340 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.006659 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005415 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003861 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006347 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.003981 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008457 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006022 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013759 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006101 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004149 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004730 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006119 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005057 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007633 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.003915 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006075 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006101 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004307 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004570 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005607 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009829 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.005743 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005680 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006670 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006149 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004747 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004386 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004190 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004943 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005541 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006670 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004804 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005571 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004354 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004437 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006007 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004287 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005675 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004269 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004347 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005607 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.003817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8959 %
Double Excitation Contribution (+/-): 0.2269 % / 0.8771 %
||T1||/||T2|| : 9.4643
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 | | 0.816462 |
| 1 3 | 3 2 | 183 | | -0.540458 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024959 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030930 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021015
*******************************************************************************
--------------------------
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 0.5166995919 14.0601111152
2 0.5202911404 14.1578421224
3 0.5561653153 15.1340280776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.923982687077853
@@ 4 2 -459.920391138536274
@@ 4 3 -459.884516963683211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1015 %
Double Excitation Contribution : 3.8985 %
||T1||/||T2|| : 4.9650
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 | | 0.689392 |
| 3 2 | 1 2 | 79 | | 0.689392 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058243 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048657 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048657 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3011 %
Double Excitation Contribution : 3.6989 %
||T1||/||T2|| : 5.1024
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 | | 0.689729 |
| 3 2 | 1 2 | 79 | | -0.689729 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045930 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045930 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045930 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3312 %
Double Excitation Contribution : 3.6688 %
||T1||/||T2|| : 5.1241
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 | | 0.687658 |
| 3 2 | 2 2 | 80 | | -0.687659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009589 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010947 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009589 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010947 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008271 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.010859 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011142 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.014740 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032033 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009224 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016179 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032033 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016179 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.010565 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017191 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008279 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019597 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017191 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019597 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032033 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017191 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016179 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019597 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008271 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.010859 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.010565 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011142 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.014740 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032033 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017191 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009224 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008279 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016179 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019597 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007755 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009406 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015294 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007755 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007755 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009406 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009406 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007755 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009406 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015294 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015294 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015294 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012294 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.007847 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012752 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010409 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008500 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012294 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.007737 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.009059 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012018 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014283 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017424 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010476 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008015 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017905 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012884 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020381 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012026 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012752 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008881 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032061 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014290 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014250 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017905 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012301 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008427 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008974 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008012 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020381 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012026 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012752 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012294 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011561 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.010511 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017186 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020381 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008990 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012026 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016253 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010246 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017905 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009157 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017905 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008881 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.007847 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012752 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010409 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008500 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012294 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.007737 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014290 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014250 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017905 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012301 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.009059 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012018 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014283 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009157 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017905 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017905 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012884 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016253 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008427 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008974 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011561 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.010511 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017186 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020381 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008990 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012026 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010246 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017905 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032061 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017424 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010476 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008015 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.007662
*******************************************************************************
--------------------------
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 0.5053706292 13.7518343595
2 0.5208358119 14.1726633873
3 0.5320521905 14.4778765753
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.935311649738424
@@ 4 2 -459.919846467056402
@@ 4 3 -459.908630088438827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0348 %
Double Excitation Contribution (+/-): 0.1824 % / 0.7828 %
||T1||/||T2|| : 10.1294
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 | | 0.697162 |
| 3 2 | 1 2 | 79 | | 0.697162 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021866 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8522 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9548 %
||T1||/||T2|| : 9.2804
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 | | -0.698708 |
| 3 2 | 1 2 | 79 | | 0.698708 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.028047 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.028047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.1394 % / 0.6883 %
||T1||/||T2|| : 10.9466
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 | | 0.692828 |
| 3 2 | 2 2 | 80 | | 0.692828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003738 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003738 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005283 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005582 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005283 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005582 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004348 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004738 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003836 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008071 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005437 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004783 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016110 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008215 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004846 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005373 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003737 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008073 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009368 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004783 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016110 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003737 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008073 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008215 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009368 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004348 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004738 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003836 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008071 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004846 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005373 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005437 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005494 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005016 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004105 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004802 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003860 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004811 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004105 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004802 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003860 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007912 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004098 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005016 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006522 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007912 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005009 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004098 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005494 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.003913 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006699 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005340 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006590 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005208 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003668 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004355 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006251 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003862 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.004574 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004018 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005961 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003869 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007162 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006285 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005360 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004539 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015639 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004921 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006557 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005949 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004198 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003928 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004456 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004724 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004209 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005248 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005870 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005350 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008689 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006188 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010554 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004560 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006037 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008355 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004375 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005220 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009142 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004590 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003830 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.003913 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006699 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005340 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006590 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005208 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003668 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004355 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006251 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003862 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004921 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006557 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005949 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004198 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.004574 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004018 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005961 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003869 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007162 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004590 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003830 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004539 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005248 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008355 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003928 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004456 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004724 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005870 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005350 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008689 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006188 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010554 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004560 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006037 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005220 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009142 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015639 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004375 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006285 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005360 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.003639
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 : -460.4406822789349576
Iter. 1: Coupled cluster CC3 energy : -460.4510405593988480
Iter. 2: Coupled cluster CC3 energy : -460.4514058871743600
Iter. 3: Coupled cluster CC3 energy : -460.4515575272786805
Iter. 4: Coupled cluster CC3 energy : -460.4515610497791727
Iter. 5: Coupled cluster CC3 energy : -460.4515573009070977
Iter. 6: Coupled cluster CC3 energy : -460.4515576179909999
Iter. 7: Coupled cluster CC3 energy : -460.4515576902869043
Iter. 8: Coupled cluster CC3 energy : -460.4515576765845708
Iter. 9: Coupled cluster CC3 energy : -460.4515576777386059
CC3 energy converged to within 0.10D-07 is -460.451557677739
Final 2-norm of the CC vector function: 1.67787837D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.4406822789
Total CC3 energy: -460.4515576777
+--------------------------------------------+
! 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= 0.561210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5144580241 13.9991149540
2 0.5170339198 14.0692086411
3 0.5601712969 15.2430363834
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.937099653626092
@@ 1 2 -459.934523757944760
@@ 1 3 -459.891386380837332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1057 %
Double Excitation Contribution : 3.8943 %
||T1||/||T2|| : 4.9677
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 | | 0.689424 |
| 3 3 | 1 2 | 285 | | -0.689424 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060346 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2170 %
Double Excitation Contribution : 5.7830 %
||T1||/||T2|| : 4.0364
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 | | 0.901157 |
| 1 1 | 4 5 | 176 | | 0.201174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055070 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059452 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0206 %
Double Excitation Contribution : 3.9794 %
||T1||/||T2|| : 4.9122
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 | | -0.687783 |
| 3 3 | 2 2 | 286 | | 0.687783 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012872 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011188 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.018506 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009541 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.010243 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008507 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009289 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008438 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013164 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009282 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008981 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.015640 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008249 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.011328 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009720 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008241 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012872 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011188 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.018506 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009541 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.010243 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008507 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009289 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008438 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013164 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009282 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008981 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.015640 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008249 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.011328 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009720 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008241 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.031855 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015667 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010009 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.030241 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.017043 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009735 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.023390 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012285 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023278 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023278 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010402 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010402 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.031855 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015667 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010009 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.030241 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.017043 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009735 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.023390 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012285 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008151 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031379 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013291 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009187 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.013378 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010226 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009338 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011886 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.012203 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.016175 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017948 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009663 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011502 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.011824 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011327 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008727 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033439 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016501 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017402 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020180 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.008529 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011250 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.009381 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.011136 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016100 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.023161 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022950 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008151 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031379 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013291 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009187 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.013378 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010226 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033439 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016501 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017402 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020180 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009338 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011886 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.012203 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.016175 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017948 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009663 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011502 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.011824 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011327 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008727 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022950 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.008529 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011250 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.009381 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.011136 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016100 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.023161 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021513 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012441 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013833 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013286 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021513 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012441 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013833 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013286 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008434 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017898 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009900 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009900 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012650 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012650 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008434 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.007979
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= 0.560171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514458 13.999128
2 0.517034 14.069217
3 0.560172 15.243060
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 -459.891385522958842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1057 %
Double Excitation Contribution : 3.8943 %
||T1||/||T2|| : 4.9677
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 | | 0.689424 |
| 3 3 | 1 2 | 285 | | -0.689424 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060346 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2170 %
Double Excitation Contribution : 5.7830 %
||T1||/||T2|| : 4.0364
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 | | 0.901157 |
| 1 1 | 4 5 | 176 | | 0.201174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055070 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059452 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0206 %
Double Excitation Contribution : 3.9794 %
||T1||/||T2|| : 4.9122
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 | | -0.687783 |
| 3 3 | 2 2 | 286 | | 0.687783 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012872 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011188 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.018506 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009541 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.010243 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008507 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009289 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008438 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013164 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009282 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008981 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.015640 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008249 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.011328 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009720 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008241 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012872 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011188 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.018506 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009541 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.010243 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008507 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009289 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008438 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013164 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009282 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008981 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.015640 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008249 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.011328 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009720 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008241 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.031855 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015667 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010009 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.030241 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.017043 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009735 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.023390 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012285 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023278 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023278 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010402 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010402 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.031855 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015667 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010009 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.030241 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.017043 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009735 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.023390 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012285 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008151 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031379 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013291 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009187 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.013378 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010226 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009338 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011886 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.012203 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.016175 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017948 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009663 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011502 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.011824 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011327 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008727 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033439 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016501 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017402 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020180 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.008529 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011250 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.009381 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.011136 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016100 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.023161 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022950 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008151 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031379 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013291 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009187 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.013378 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010226 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033439 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016501 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017402 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020180 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009338 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011886 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.012203 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.016175 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017948 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009663 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011502 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.011824 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011327 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008727 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022950 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.008529 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011250 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.009381 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.011136 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016100 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.023161 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021513 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012441 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013833 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013286 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021513 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012441 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013833 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013286 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008434 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017898 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009900 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009900 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012650 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012650 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008434 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.007979
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= 0.517034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514512 14.000595
2 0.517086 14.070627
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.934471635727846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1164 %
Double Excitation Contribution : 3.8836 %
||T1||/||T2|| : 4.9749
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 | | 0.689463 |
| 3 3 | 1 2 | 285 | | -0.689463 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060217 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2394 %
Double Excitation Contribution : 5.7606 %
||T1||/||T2|| : 4.0447
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 | | 0.901283 |
| 1 1 | 4 5 | 176 | | 0.201204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054939 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059202 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048002
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514514 14.000626
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.937044138754686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1164 %
Double Excitation Contribution : 3.8836 %
||T1||/||T2|| : 4.9749
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 | | 0.689463 |
| 3 3 | 1 2 | 285 | | -0.689463 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060217 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
--------------------------
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= 0.505371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4761701551 12.9572490387
2 0.4857470687 13.2178501163
3 0.5036863580 13.7060030095
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.975387522675589
@@ 1 2 -459.965810608999163
@@ 1 3 -459.947871319714523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7538 %
Double Excitation Contribution (+/-): 0.2907 % / 0.9555 %
||T1||/||T2|| : 8.9019
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 | | 0.696222 |
| 1 1 | 2 5 | 174 | | 0.296872 |
| 1 1 | 3 5 | 175 | | 0.304760 |
| 1 1 | 4 5 | 176 | | 0.321529 |
| 2 2 | 2 2 | 240 | | 0.259120 |
| 3 3 | 2 2 | 286 | | 0.259120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004897 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010280 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009167 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016670 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011457 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011586 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005248 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007392 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006374 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004773 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008082 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006341 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008723 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005003 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007263 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005995 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007932 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012985 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009983 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007474 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008682 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004721 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005159 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007985 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004735 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007803 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017380 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007255 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008651 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005168 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007797 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009832 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016931 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020987 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004528 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.014003 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008624 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009533 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007957 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006178 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004952 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005901 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006469 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005078 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007738 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005279 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004829 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007803 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017380 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007255 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008651 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005168 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007797 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009832 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016931 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020987 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004528 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.014003 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008624 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009533 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007957 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006178 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004952 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005901 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006469 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005078 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007738 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005279 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004829 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006626 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010693 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006626 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004471 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004821 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007975 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004544 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005034 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006044 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004467 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005751 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004469 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007032 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004607 |
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005682 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005031 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006044 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005078 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005031 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011713 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004861 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004856 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006326 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004503 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011713 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004856 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006326 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004503 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004471 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004821 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006044 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005078 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005031 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007975 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004544 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005034 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006044 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004467 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005751 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004469 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007032 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004607 |
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005682 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005031 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011713 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006326 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004503 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004856 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011713 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004861 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004856 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006326 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.004465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0503 %
Double Excitation Contribution (+/-): 0.3667 % / 0.5830 %
||T1||/||T2|| : 10.2124
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 | | 0.659246 |
| 3 3 | 1 2 | 285 | | 0.659246 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8247 %
Double Excitation Contribution (+/-): 0.2214 % / 0.9538 %
||T1||/||T2|| : 9.1700
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 | | -0.696698 |
| 3 3 | 1 2 | 285 | | 0.696698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021682
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= 0.503686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476169 12.957223
2 0.485747 13.217837
3 0.503686 13.705988
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 -459.947871861397573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7538 %
Double Excitation Contribution (+/-): 0.2907 % / 0.9555 %
||T1||/||T2|| : 8.9019
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 | | 0.696224 |
| 1 1 | 2 5 | 174 | | 0.296872 |
| 1 1 | 3 5 | 175 | | 0.304762 |
| 1 1 | 4 5 | 176 | | 0.321530 |
| 2 2 | 2 2 | 240 | | 0.259122 |
| 3 3 | 2 2 | 286 | | 0.259122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004897 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010280 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009167 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016670 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011457 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011586 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005248 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007393 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006374 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004773 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008082 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006341 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008723 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005003 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007263 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005995 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007932 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012985 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009983 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007474 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008682 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004721 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005159 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007985 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004735 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007803 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017380 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007255 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008651 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005168 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007797 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009832 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016931 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020987 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004528 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.014003 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008624 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009533 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007957 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006178 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004952 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005901 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006469 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005078 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007738 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005279 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004829 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007803 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017380 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007255 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008651 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005168 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007797 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009832 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016931 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020987 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004528 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.014003 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008624 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009533 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007957 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006178 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004952 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005901 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006469 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005078 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007738 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005279 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004829 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006626 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010692 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006626 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004471 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004821 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007975 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004544 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005034 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006044 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004467 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005751 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004469 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007032 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004607 |
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005682 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005031 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006044 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005078 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005031 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011713 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004861 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004856 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006326 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004503 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011713 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004856 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006326 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004503 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004471 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004821 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006044 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005078 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005031 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007975 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004544 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005034 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006044 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004467 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005751 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004469 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007032 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004607 |
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005682 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005031 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011713 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006326 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004503 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004856 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011713 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004861 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004856 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006326 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.004465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0503 %
Double Excitation Contribution (+/-): 0.3667 % / 0.5830 %
||T1||/||T2|| : 10.2124
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 | | 0.659249 |
| 3 3 | 1 2 | 285 | | 0.659249 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8247 %
Double Excitation Contribution (+/-): 0.2214 % / 0.9538 %
||T1||/||T2|| : 9.1700
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 | | -0.696698 |
| 3 3 | 1 2 | 285 | | 0.696698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021682
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= 0.485747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476184 12.957637
2 0.485760 13.218193
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.965797997968878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7553 %
Double Excitation Contribution (+/-): 0.2902 % / 0.9545 %
||T1||/||T2|| : 8.9072
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 | | 0.696231 |
| 1 1 | 2 5 | 174 | | 0.296864 |
| 1 1 | 3 5 | 175 | | 0.304724 |
| 1 1 | 4 5 | 176 | | 0.321515 |
| 2 2 | 2 2 | 240 | | 0.259084 |
| 3 3 | 2 2 | 286 | | 0.259084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004894 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010271 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009162 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016659 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011450 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011580 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005247 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004609 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007390 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006371 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004771 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008077 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006338 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008720 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005001 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007259 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005993 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007923 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012974 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009975 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007471 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008679 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004720 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005157 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007982 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004734 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007796 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017367 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007254 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008647 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005165 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007792 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009827 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016907 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020958 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004519 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013992 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008620 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009528 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007948 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006173 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004949 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005896 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006467 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005075 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007732 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005275 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004827 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007796 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017367 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007254 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008647 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005165 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007792 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009827 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016907 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020958 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004519 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013992 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008620 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009528 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007948 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006173 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004949 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005896 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006467 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005075 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007732 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005275 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004827 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006621 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010685 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006621 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004469 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004819 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007970 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004541 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005033 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006041 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004464 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005746 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004466 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007025 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004604 |
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005679 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005029 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006041 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005075 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005029 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011703 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004859 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004855 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006323 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004501 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011703 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004855 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006323 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004501 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004469 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004819 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006041 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005075 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005029 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007970 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004541 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005033 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006041 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004464 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005746 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004466 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007025 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004604 |
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005679 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005029 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011703 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006323 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004501 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004855 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011703 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004859 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004855 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006323 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.004463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0512 %
Double Excitation Contribution (+/-): 0.3663 % / 0.5825 %
||T1||/||T2|| : 10.2177
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 | | 0.659239 |
| 3 3 | 1 2 | 285 | | 0.659239 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019481
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476179 12.957495
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.975378499984743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7553 %
Double Excitation Contribution (+/-): 0.2902 % / 0.9545 %
||T1||/||T2|| : 8.9072
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 | | 0.696231 |
| 1 1 | 2 5 | 174 | | 0.296864 |
| 1 1 | 3 5 | 175 | | 0.304724 |
| 1 1 | 4 5 | 176 | | 0.321515 |
| 2 2 | 2 2 | 240 | | 0.259084 |
| 3 3 | 2 2 | 286 | | 0.259084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004894 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010271 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009162 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016659 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011450 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011580 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005247 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004609 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007390 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006371 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004771 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008077 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006338 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008720 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005001 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007259 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005993 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007923 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012974 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009975 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007471 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008679 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004720 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005157 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007982 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004734 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007796 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017367 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007254 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008647 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005165 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007792 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009827 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016907 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020958 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004519 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013992 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008620 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009528 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007948 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006173 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004949 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005896 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006467 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005075 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007732 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005275 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004827 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007796 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017367 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007254 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008647 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005165 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007792 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009827 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016907 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020958 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004519 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013992 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008620 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009528 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007948 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006173 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004949 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005896 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006467 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005075 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007732 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005275 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004827 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006621 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010685 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006621 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004469 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004819 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007970 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004541 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005033 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006041 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004464 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005746 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004466 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007025 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004604 |
| 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005679 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005029 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006041 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005075 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005029 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011703 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004859 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004855 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006323 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004501 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011703 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004855 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006323 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004501 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004469 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004819 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006041 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005075 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005029 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007970 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004541 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005033 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006041 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004464 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005746 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004466 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007025 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004604 |
| 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005679 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005029 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011703 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006323 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004501 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004855 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011703 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004859 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004855 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006323 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.004463
*******************************************************************************
--------------------------
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= 0.482909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3505645947 9.5393478763
2 0.4304792284 11.7139356792
3 0.4802424905 13.0680629231
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.100993083057347
@@ 2 2 -460.021078449310153
@@ 2 3 -459.971315187233927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
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 | | 0.927918 |
| 1 2 | 4 2 | 162 | | 0.231515 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080140 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5799 %
Double Excitation Contribution : 4.4201 %
||T1||/||T2|| : 4.6501
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 | | -0.208369 |
| 1 2 | 2 2 | 160 | | 0.563467 |
| 1 2 | 3 2 | 161 | | 0.729068 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1887 %
Double Excitation Contribution : 4.8113 %
||T1||/||T2|| : 4.4479
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 | | 0.766347 |
| 1 2 | 3 2 | 161 | | -0.586992 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056622 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.059544 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.051220 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.069199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043870
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= 0.480242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350566 9.539380
2 0.430481 11.713997
3 0.480244 13.068104
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.971313677702824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
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 | | 0.927920 |
| 1 2 | 4 2 | 162 | | 0.231514 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080140 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5799 %
Double Excitation Contribution : 4.4201 %
||T1||/||T2|| : 4.6502
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 | | -0.208360 |
| 1 2 | 2 2 | 160 | | 0.563473 |
| 1 2 | 3 2 | 161 | | 0.729066 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1887 %
Double Excitation Contribution : 4.8113 %
||T1||/||T2|| : 4.4479
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 | | 0.766340 |
| 1 2 | 3 2 | 161 | | -0.587000 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056622 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.059545 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.051220 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.069199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043870
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= 0.430481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350625 9.540986
2 0.430544 11.715687
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.021014084471005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2903 %
Double Excitation Contribution : 4.7097 %
||T1||/||T2|| : 4.4981
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 | | 0.928050 |
| 1 2 | 4 2 | 162 | | 0.231455 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.079860 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195234
Printed all double excitations greater than 0.043404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5921 %
Double Excitation Contribution : 4.4079 %
||T1||/||T2|| : 4.6569
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 | | -0.208334 |
| 1 2 | 2 2 | 160 | | 0.563537 |
| 1 2 | 3 2 | 161 | | 0.729114 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041990
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350715 9.543440
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.100842717360763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3174 %
Double Excitation Contribution : 4.6826 %
||T1||/||T2|| : 4.5117
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 | | 0.928219 |
| 1 2 | 4 2 | 162 | | 0.231415 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.079462 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043279
*******************************************************************************
--------------------------
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= 0.475020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3349940170 9.1156509037
2 0.4009707079 10.9109679886
3 0.4729155870 12.8686877358
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.116563660773068
@@ 2 2 -460.050586969875837
@@ 2 3 -459.978642090773747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
||T1||/||T2|| : 8.6956
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 | | 0.890393 |
| 1 2 | 2 2 | 160 | | 0.248745 |
| 1 2 | 4 2 | 162 | | 0.299153 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.035127 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023371 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
||T1||/||T2|| : 9.5517
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 | | -0.340856 |
| 1 2 | 2 2 | 160 | | 0.474950 |
| 1 2 | 3 2 | 161 | | 0.763200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005458 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004790 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004496 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004716 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004371 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004511 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004929 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004328 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006827 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004764 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004280 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006480 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006592 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004536 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010081 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007889 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004594 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008175 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006524 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007159 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011416 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004927 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005673 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012214 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010764 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007091 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005143 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008405 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005182 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004645 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005981 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017432 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009179 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007439 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005791 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005503 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007688 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006137 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004179 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004742 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007608 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006094 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005179 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004484 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006513 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006551 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007625 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005265 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007891 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015873 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006898 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007585 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012161 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017165 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006695 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008457 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006165 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007496 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010109 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006624 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006655 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011502 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010569 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006609 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006061 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004528 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006841 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017879 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004723 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004627 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009028 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005791 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006706 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004269 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009171 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006451 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014772 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006542 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004846 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008797 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005244 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004926 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005143 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014015 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004991 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005654 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004755 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004828 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005037 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005103 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006587 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004350 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006015 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006706 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004269 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009171 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006451 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014772 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004846 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008797 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005265 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007891 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007608 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005476 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004281 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005475 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004199 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006609 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006542 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004528 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005143 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006174 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004876 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004625 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005791 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004812 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006908 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004912 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005349 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005376 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004705 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6291 %
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
||T1||/||T2|| : 8.4821
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 | | 0.815252 |
| 1 2 | 3 2 | 161 | | -0.540197 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025747 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029762 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023417
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= 0.472916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334993 9.115610
2 0.400970 10.910956
3 0.472914 12.868650
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.978643483222299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
||T1||/||T2|| : 8.6956
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 | | 0.890399 |
| 1 2 | 2 2 | 160 | | 0.248736 |
| 1 2 | 4 2 | 162 | | 0.299150 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.035128 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023371 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
||T1||/||T2|| : 9.5517
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 | | -0.340839 |
| 1 2 | 2 2 | 160 | | 0.474957 |
| 1 2 | 3 2 | 161 | | 0.763202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005458 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004790 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004496 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004716 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004371 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004511 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004929 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004328 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006827 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004764 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004279 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006479 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006592 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004535 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010081 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007889 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004594 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008175 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006524 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007159 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011416 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004927 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005673 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012213 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010764 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007091 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005143 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008405 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005182 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004645 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005981 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017432 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009179 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007439 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005791 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005503 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007688 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006137 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004179 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004742 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007607 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006094 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005179 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004484 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006513 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006551 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007625 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005265 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007891 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015872 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006898 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007585 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012161 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017164 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006695 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008457 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006165 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007496 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010109 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006624 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006656 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011502 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010569 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006609 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006061 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004528 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006841 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017879 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004723 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004627 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009028 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005791 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006705 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004269 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009171 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006451 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014772 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006542 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004846 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008797 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005244 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004926 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005142 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014016 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004991 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005655 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004755 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004828 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005037 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005103 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006587 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004351 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006015 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006705 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004269 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009171 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006451 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014772 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004846 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008797 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005265 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007891 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007607 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005476 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004281 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005475 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004199 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006609 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006542 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004528 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005143 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006174 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004876 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004625 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005791 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004812 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006908 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004912 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005350 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005375 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004705 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6291 %
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
||T1||/||T2|| : 8.4821
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 | | 0.815249 |
| 1 2 | 3 2 | 161 | | -0.540202 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025746 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029762 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023417
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= 0.400970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335063 9.117519
2 0.401038 10.912793
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.050519906153227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7022 %
Double Excitation Contribution (+/-): 0.2783 % / 1.0196 %
||T1||/||T2|| : 8.7208
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 | | 0.890489 |
| 1 2 | 2 2 | 160 | | 0.248695 |
| 1 2 | 4 2 | 162 | | 0.299084 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.034950 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023195 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9204 %
Double Excitation Contribution (+/-): 0.2194 % / 0.8602 %
||T1||/||T2|| : 9.5722
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 | | -0.340789 |
| 1 2 | 2 2 | 160 | | 0.475006 |
| 1 2 | 3 2 | 161 | | 0.763228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005743 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005444 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004784 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004489 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004713 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004497 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004368 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004496 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004916 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007439 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005351 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011454 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004629 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007381 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004327 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006825 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004749 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004269 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006467 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006541 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004511 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010028 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007854 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004586 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008158 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006515 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007124 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011366 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004905 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005666 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012150 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010714 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007067 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005135 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008392 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005174 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004644 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005979 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017389 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009165 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007433 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005790 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005501 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007658 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006121 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004175 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004728 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007585 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006079 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005170 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004476 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006502 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006538 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007611 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005264 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007889 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015779 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006867 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007573 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012066 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017053 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006656 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008411 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006150 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007482 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010074 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006606 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006646 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011477 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010558 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006599 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006058 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004525 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006814 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017815 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004712 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004618 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009016 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005790 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006690 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004264 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009160 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006441 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014752 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006537 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004837 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008783 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005224 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004916 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005133 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013973 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004981 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005651 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004747 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004822 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005026 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005093 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006574 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004343 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006008 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006690 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004264 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009160 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006441 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014752 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004837 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008783 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005264 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007889 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007585 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005458 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004273 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005467 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004193 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006599 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006537 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004525 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005135 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006157 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004868 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004619 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005790 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004809 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006888 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004905 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005343 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005359 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004698 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.004156
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335124 9.119194
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.116433466980197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.2766 % / 1.0149 %
||T1||/||T2|| : 8.7422
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 | | 0.890553 |
| 1 2 | 2 2 | 160 | | 0.248669 |
| 1 2 | 4 2 | 162 | | 0.299059 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.034803 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023048 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
*******************************************************************************
--------------------------
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= 0.482909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3505645947 9.5393478763
2 0.4304792284 11.7139356792
3 0.4802424905 13.0680629231
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.100993083057517
@@ 3 2 -460.021078449310608
@@ 3 3 -459.971315187234154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
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 | | 0.927918 |
| 1 3 | 4 2 | 184 | | 0.231515 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080140 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5799 %
Double Excitation Contribution : 4.4201 %
||T1||/||T2|| : 4.6501
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 | | -0.208369 |
| 1 3 | 2 2 | 182 | | 0.563467 |
| 1 3 | 3 2 | 183 | | 0.729068 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1887 %
Double Excitation Contribution : 4.8113 %
||T1||/||T2|| : 4.4479
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 | | 0.766347 |
| 1 3 | 3 2 | 183 | | -0.586992 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056622 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.069199 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.051220 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.059544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043870
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= 0.480242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350566 9.539380
2 0.430481 11.713997
3 0.480244 13.068104
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.971313677703222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2714 %
Double Excitation Contribution : 4.7286 %
||T1||/||T2|| : 4.4886
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 | | 0.927920 |
| 1 3 | 4 2 | 184 | | 0.231514 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080140 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5799 %
Double Excitation Contribution : 4.4201 %
||T1||/||T2|| : 4.6502
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 | | -0.208360 |
| 1 3 | 2 2 | 182 | | 0.563473 |
| 1 3 | 3 2 | 183 | | 0.729066 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1887 %
Double Excitation Contribution : 4.8113 %
||T1||/||T2|| : 4.4479
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 | | 0.766340 |
| 1 3 | 3 2 | 183 | | -0.587000 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056622 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.069199 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.051220 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.059545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043870
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= 0.430481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350625 9.540986
2 0.430544 11.715687
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.021014084471290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2903 %
Double Excitation Contribution : 4.7097 %
||T1||/||T2|| : 4.4981
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 | | 0.928050 |
| 1 3 | 4 2 | 184 | | 0.231455 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.079860 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195234
Printed all double excitations greater than 0.043404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5921 %
Double Excitation Contribution : 4.4079 %
||T1||/||T2|| : 4.6569
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 | | -0.208334 |
| 1 3 | 2 2 | 182 | | 0.563537 |
| 1 3 | 3 2 | 183 | | 0.729114 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041990
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350715 9.543440
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.100842717360990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3174 %
Double Excitation Contribution : 4.6826 %
||T1||/||T2|| : 4.5117
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 | | 0.928219 |
| 1 3 | 4 2 | 184 | | 0.231415 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.079462 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043279
*******************************************************************************
--------------------------
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= 0.475020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3349940170 9.1156509037
2 0.4009707079 10.9109679886
3 0.4729155870 12.8686877358
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.116563660773295
@@ 3 2 -460.050586969876122
@@ 3 3 -459.978642090774485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
||T1||/||T2|| : 8.6956
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 | | 0.890393 |
| 1 3 | 2 2 | 182 | | 0.248745 |
| 1 3 | 4 2 | 184 | | 0.299153 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.035127 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028787 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
||T1||/||T2|| : 9.5517
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 | | -0.340856 |
| 1 3 | 2 2 | 182 | | 0.474950 |
| 1 3 | 3 2 | 183 | | 0.763200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005458 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004790 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004496 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004716 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006706 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004269 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009171 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006451 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014772 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004846 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008797 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005265 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007891 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004371 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004929 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004511 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004328 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006827 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005476 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004281 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005475 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004199 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004764 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004280 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006480 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015873 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006898 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007585 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011416 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004927 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005673 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014015 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004991 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005654 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011502 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010569 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006609 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006061 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004528 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012214 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010764 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007091 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005143 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008405 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005182 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004645 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005981 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004846 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008797 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004755 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004828 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006094 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005179 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005037 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005103 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006587 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004350 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006015 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007625 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006592 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004536 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010081 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007889 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004594 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004742 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017165 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008457 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007496 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008175 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006524 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010109 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006624 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006655 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017879 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009028 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005791 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017432 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009179 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007439 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005791 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005503 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007688 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006137 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004179 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006706 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004269 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009171 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006451 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014772 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006542 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004484 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005143 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006513 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005265 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007891 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006609 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006542 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004528 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005143 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005791 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012161 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007159 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006841 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007608 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006908 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005244 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004912 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004723 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005349 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006174 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007608 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005376 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006695 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004876 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004926 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006551 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004705 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006165 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004627 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004625 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005791 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6291 %
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
||T1||/||T2|| : 8.4821
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 | | 0.815252 |
| 1 3 | 3 2 | 183 | | -0.540197 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029762 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035667 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023417
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= 0.472916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334993 9.115610
2 0.400970 10.910956
3 0.472914 12.868650
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.978643483222299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.2802 % / 1.0250 %
||T1||/||T2|| : 8.6956
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 | | 0.890399 |
| 1 3 | 2 2 | 182 | | 0.248736 |
| 1 3 | 4 2 | 184 | | 0.299150 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.035128 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028787 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2207 % / 0.8635 %
||T1||/||T2|| : 9.5517
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 | | -0.340839 |
| 1 3 | 2 2 | 182 | | 0.474957 |
| 1 3 | 3 2 | 183 | | 0.763202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005458 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004790 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004496 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004716 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006705 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004269 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009171 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006451 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014772 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004846 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008797 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005265 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007891 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004371 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004929 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004511 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007448 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005361 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011472 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004634 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007393 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004328 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006827 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005476 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004281 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005475 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004199 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004764 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004279 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006479 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015872 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006898 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007585 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011416 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004927 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005673 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014016 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004991 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005655 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011502 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010569 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006609 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006061 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004528 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012213 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010764 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007091 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005143 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008405 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005182 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004645 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005981 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004846 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008797 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004755 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004828 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006094 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005179 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005037 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005103 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006587 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004351 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006015 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007625 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006592 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004535 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010081 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007889 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004594 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004742 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017164 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008457 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007496 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008175 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006524 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010109 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006624 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006656 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017879 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009028 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005791 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017432 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009179 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007439 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005791 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005503 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007688 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006137 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004179 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006705 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004269 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009171 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006451 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014772 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006542 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004484 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005142 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006513 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005265 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007891 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006609 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006542 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004528 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005143 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005791 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012161 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007159 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006841 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007607 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006908 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005244 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004912 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004723 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005350 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006174 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007607 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005375 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006695 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004876 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004926 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006551 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004705 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006165 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004627 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004625 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005791 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6291 %
Double Excitation Contribution (+/-): 0.2919 % / 1.0790 %
||T1||/||T2|| : 8.4821
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 | | 0.815249 |
| 1 3 | 3 2 | 183 | | -0.540202 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029762 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035667 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023417
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= 0.400970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335063 9.117519
2 0.401038 10.912793
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.050519906153568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7022 %
Double Excitation Contribution (+/-): 0.2783 % / 1.0196 %
||T1||/||T2|| : 8.7208
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 | | 0.890489 |
| 1 3 | 2 2 | 182 | | 0.248695 |
| 1 3 | 4 2 | 184 | | 0.299084 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.034950 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028601 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9204 %
Double Excitation Contribution (+/-): 0.2194 % / 0.8602 %
||T1||/||T2|| : 9.5722
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 | | -0.340789 |
| 1 3 | 2 2 | 182 | | 0.475006 |
| 1 3 | 3 2 | 183 | | 0.763228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005743 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005444 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004784 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004489 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004713 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004497 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006690 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004264 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009160 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006441 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014752 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004837 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008783 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005264 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007889 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004368 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004916 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004496 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007439 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005351 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011454 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004629 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007381 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004327 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006825 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005458 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004273 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005467 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004193 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004749 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004269 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006467 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015779 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006867 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007573 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011366 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004905 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005666 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013973 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004981 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005651 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011477 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010558 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006599 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006058 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004525 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012150 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010714 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007067 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005135 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008392 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005174 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004644 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005979 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004837 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008783 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004747 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004822 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006079 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005170 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005026 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005093 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006574 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004343 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006008 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007611 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006541 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004511 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010028 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007854 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004586 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004728 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017053 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008411 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007482 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008158 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006515 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010074 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006606 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006646 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017815 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009016 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005790 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017389 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009165 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007433 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005790 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005501 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007658 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006121 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004175 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006690 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004264 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009160 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006441 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014752 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006537 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004476 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005133 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006502 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005264 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007889 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006599 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006537 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004525 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005135 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005790 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012066 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007124 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006814 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007585 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006888 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005224 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004905 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004712 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005343 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006157 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007585 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005359 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006656 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004868 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004916 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006538 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004698 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006150 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004618 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004619 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005790 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.004156
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335124 9.119194
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.116433466980482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.2766 % / 1.0149 %
||T1||/||T2|| : 8.7422
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 | | 0.890553 |
| 1 3 | 2 2 | 182 | | 0.248669 |
| 1 3 | 4 2 | 184 | | 0.299059 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.034803 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028448 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
*******************************************************************************
--------------------------
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= 0.556165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5144643823 13.9992879697
2 0.5180918090 14.0979952695
3 0.5551216237 15.1056277849
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.937093295418208
@@ 4 2 -459.933465868785504
@@ 4 3 -459.896436054070591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3173 %
Double Excitation Contribution : 4.6827 %
||T1||/||T2|| : 4.5117
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 | | 0.686579 |
| 3 2 | 1 2 | 79 | | 0.686579 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063932 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056229 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056229 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4921 %
Double Excitation Contribution : 4.5079 %
||T1||/||T2|| : 4.6025
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 | | 0.686856 |
| 3 2 | 1 2 | 79 | | -0.686856 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053627 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053627 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053627 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7807
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 | | 0.685898 |
| 3 2 | 2 2 | 80 | | -0.685899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009977 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011197 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009977 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011197 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008876 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011786 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012362 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015747 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034276 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009736 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016760 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034276 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016760 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011888 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.018876 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008802 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020388 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.018876 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020388 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034276 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.018876 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016760 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020388 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008875 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011786 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011888 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012362 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015747 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034276 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.018876 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009736 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008802 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016760 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020388 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.009088 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010870 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016421 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.009088 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.009088 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010870 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010870 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.009088 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010870 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016421 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016421 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016421 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012710 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008775 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014105 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011259 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009171 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012710 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.010124 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013233 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015545 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019281 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011001 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008341 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018518 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013515 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021868 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012534 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014105 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008719 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036179 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009034 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015670 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015085 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018518 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012752 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008914 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009375 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008401 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021868 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012534 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014105 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012710 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012673 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.011494 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018489 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021868 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009404 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012534 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019483 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009034 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011161 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018518 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010118 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018518 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008719 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008775 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014105 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011259 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012710 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015670 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015085 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018518 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012752 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.010124 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013233 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015545 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010118 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018518 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018518 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013515 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019483 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009034 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008914 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009375 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012673 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.011494 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018489 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021868 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009404 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012534 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011161 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018518 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036179 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009034 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019281 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011001 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008341 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.008190
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= 0.555122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514465 13.999310
2 0.518092 14.098012
3 0.555122 15.105651
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 -459.896435210634763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3173 %
Double Excitation Contribution : 4.6827 %
||T1||/||T2|| : 4.5117
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 | | 0.686579 |
| 3 2 | 1 2 | 79 | | 0.686579 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063932 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056229 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056229 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4921 %
Double Excitation Contribution : 4.5079 %
||T1||/||T2|| : 4.6025
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 | | 0.686856 |
| 3 2 | 1 2 | 79 | | -0.686856 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053627 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053627 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053627 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7807
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 | | 0.685899 |
| 3 2 | 2 2 | 80 | | -0.685899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009977 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011197 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009977 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011197 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008876 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011786 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012362 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015747 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034276 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009736 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016760 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034276 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016760 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011888 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.018876 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008802 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020388 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.018876 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020388 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034276 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.018876 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016760 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020388 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008875 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011786 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011888 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012362 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015747 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034276 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.018876 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009736 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008802 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016760 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020388 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.009088 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010870 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016421 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.009088 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.009088 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010870 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010870 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.009088 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010870 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016421 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016421 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016421 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012710 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008775 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014105 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011259 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009171 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012710 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.010124 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013233 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015545 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019281 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011001 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008341 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018518 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013515 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021868 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012534 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014105 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008719 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036179 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009034 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015670 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015085 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018518 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012752 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008914 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009375 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008401 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021868 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012534 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014105 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012710 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012673 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.011494 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018489 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021868 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009404 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012534 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019483 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009034 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011161 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018518 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010118 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018518 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008719 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008775 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014105 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011259 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012710 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015670 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015085 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018518 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012752 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.010124 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013233 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015545 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010118 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018518 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018518 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013515 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019483 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009034 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008914 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009375 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012673 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.011494 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018489 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021868 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009404 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012534 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011161 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018518 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036179 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009034 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019281 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011001 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008341 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.008190
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= 0.518092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514511 14.000550
2 0.518131 14.099064
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 -459.933426584883136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3294 %
Double Excitation Contribution : 4.6706 %
||T1||/||T2|| : 4.5178
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 | | 0.686625 |
| 3 2 | 1 2 | 79 | | 0.686625 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063834 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056109 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056109 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5037 %
Double Excitation Contribution : 4.4963 %
||T1||/||T2|| : 4.6087
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 | | 0.686898 |
| 3 2 | 1 2 | 79 | | -0.686898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053506 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053506 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053506 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042409
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514514 14.000625
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.937044169256353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3294 %
Double Excitation Contribution : 4.6706 %
||T1||/||T2|| : 4.5178
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 | | 0.686625 |
| 3 2 | 1 2 | 79 | | 0.686625 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063834 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056109 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056109 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043223
*******************************************************************************
--------------------------
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= 0.532052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5036612151 13.7053188368
2 0.5190134928 14.1230755617
3 0.5317536604 14.4697531594
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.947896462597953
@@ 4 2 -459.932544184977587
@@ 4 3 -459.919804017295576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8226 %
Double Excitation Contribution (+/-): 0.2218 % / 0.9556 %
||T1||/||T2|| : 9.1613
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 | | 0.696691 |
| 3 2 | 1 2 | 79 | | 0.696691 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6039 %
Double Excitation Contribution (+/-): 0.2398 % / 1.1563 %
||T1||/||T2|| : 8.4042
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 | | -0.697845 |
| 3 2 | 1 2 | 79 | | 0.697845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031135 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1646 % / 0.7902 %
||T1||/||T2|| : 10.1850
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 | | 0.692559 |
| 3 2 | 2 2 | 80 | | 0.692559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005449 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005711 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005449 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005711 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004639 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005155 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004040 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008645 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005636 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005078 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017260 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008531 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005414 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005745 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004061 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008904 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009734 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005078 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017260 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004061 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008904 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008531 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009734 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004639 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005155 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004040 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008645 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005414 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005745 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005636 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005748 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005295 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004897 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005643 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004528 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005743 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004897 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005643 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004528 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008553 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004281 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005295 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007186 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008553 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005361 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004281 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005748 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004378 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007789 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006054 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.007322 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005616 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004001 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004689 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006481 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004058 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005102 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004541 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006542 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004318 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007784 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007024 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005623 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004332 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004797 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017783 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005472 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007004 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006193 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004395 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004194 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004704 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004922 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004399 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006376 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006435 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005842 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009356 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006628 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011411 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004781 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006326 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009833 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004074 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004840 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005633 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009479 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005006 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003918 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004378 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007789 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006054 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.007322 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005616 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004001 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004689 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006481 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004058 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005472 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007004 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006193 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004395 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005102 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004541 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006542 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004318 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007784 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005006 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003918 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004797 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006376 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009833 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004074 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004194 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004704 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004922 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006435 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005842 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009356 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006628 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011411 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004781 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006326 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005633 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009479 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017783 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004840 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007024 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005623 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004332 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.003909
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= 0.531754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503661 13.705316
2 0.519013 14.123072
3 0.531754 14.469754
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 -459.919803983437703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8226 %
Double Excitation Contribution (+/-): 0.2218 % / 0.9556 %
||T1||/||T2|| : 9.1613
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 | | 0.696691 |
| 3 2 | 1 2 | 79 | | 0.696691 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6039 %
Double Excitation Contribution (+/-): 0.2398 % / 1.1563 %
||T1||/||T2|| : 8.4042
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 | | -0.697845 |
| 3 2 | 1 2 | 79 | | 0.697845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031135 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1646 % / 0.7902 %
||T1||/||T2|| : 10.1850
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 | | 0.692559 |
| 3 2 | 2 2 | 80 | | 0.692559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005449 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005711 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005449 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005711 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004639 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005155 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004040 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008645 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005636 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005078 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017260 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008531 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005414 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005745 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004061 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008904 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009734 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005078 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017260 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004061 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008904 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008531 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009734 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004639 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005155 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004040 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008645 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005414 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005745 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005636 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005748 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005295 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004897 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005643 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004528 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005743 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004897 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005643 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004528 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008553 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004281 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005295 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007186 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008553 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005361 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004281 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005748 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004378 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007789 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006054 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.007322 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005616 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004001 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004689 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006481 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004058 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005102 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004541 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006542 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004318 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007784 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007024 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005623 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004332 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004797 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017783 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005472 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007004 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006193 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004395 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004194 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004704 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004922 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004399 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006376 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006435 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005842 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009356 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006628 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011411 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004781 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006326 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009833 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004074 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004840 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005633 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009479 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005006 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003918 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004378 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007789 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006054 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.007322 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005616 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004001 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004689 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006481 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004058 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005472 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007004 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006193 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004395 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005102 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004541 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006542 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004318 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007784 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005006 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003918 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004797 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006376 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009833 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004074 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004194 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004704 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004922 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006435 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005842 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009356 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006628 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011411 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004781 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006326 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005633 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009479 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017783 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004840 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007024 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005623 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004332 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.003909
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= 0.519013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503657 13.705200
2 0.519028 14.123478
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.932529386343163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8226 %
Double Excitation Contribution (+/-): 0.2218 % / 0.9556 %
||T1||/||T2|| : 9.1613
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 | | 0.696691 |
| 3 2 | 1 2 | 79 | | 0.696691 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6052 %
Double Excitation Contribution (+/-): 0.2395 % / 1.1554 %
||T1||/||T2|| : 8.4079
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 | | -0.697850 |
| 3 2 | 1 2 | 79 | | 0.697850 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031121 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023621
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503688 13.706057
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.947869332971948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8247 %
Double Excitation Contribution (+/-): 0.2214 % / 0.9539 %
||T1||/||T2|| : 9.1699
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 | | 0.696699 |
| 3 2 | 1 2 | 79 | | 0.696699 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025729 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021682
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0699338679
Total MP2 energy: -460.4259358648
Total CC2 energy: -460.4270786223
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5197160 | 14.14219 | 114064.466 | 97.57 |
| ^1A1 | 2 | 0.5234144 | 14.24283 | 114876.182 | 96.56 |
| ^1A1 | 3 | 0.5661252 | 15.40505 | 124250.122 | 97.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4808459 | 13.08448 | 105533.484 | 99.25 |
| ^3A1 | 2 | 0.4884713 | 13.29198 | 107207.062 | 99.33 |
| ^3A1 | 3 | 0.5074738 | 13.80907 | 111377.634 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3541214 | 9.63613 | 77720.669 | 96.84 |
| ^1B1 | 2 | 0.4359443 | 11.86265 | 95678.725 | 97.22 |
| ^1B1 | 3 | 0.4852220 | 13.20356 | 106493.928 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3379905 | 9.19719 | 74180.344 | 99.09 |
| ^3B1 | 2 | 0.4046376 | 11.01075 | 88807.689 | 99.27 |
| ^3B1 | 3 | 0.4769348 | 12.97806 | 104675.082 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3541214 | 9.63613 | 77720.669 | 96.84 |
| ^1B2 | 2 | 0.4359443 | 11.86265 | 95678.725 | 97.22 |
| ^1B2 | 3 | 0.4852220 | 13.20356 | 106493.928 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3379905 | 9.19719 | 74180.344 | 99.09 |
| ^3B2 | 2 | 0.4046376 | 11.01075 | 88807.689 | 99.27 |
| ^3B2 | 3 | 0.4769348 | 12.97806 | 104675.082 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5197159 | 14.14219 | 114064.465 | 97.06 |
| ^1A2 | 2 | 0.5233232 | 14.24035 | 114856.168 | 97.21 |
| ^1A2 | 3 | 0.5621389 | 15.29658 | 123375.236 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5074738 | 13.80906 | 111377.619 | 99.21 |
| ^3A2 | 2 | 0.5244664 | 14.27146 | 115107.071 | 99.10 |
| ^3A2 | 3 | 0.5362438 | 14.59194 | 117691.914 | 99.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9073626692
2 ^1A1 -459.9036642194
3 ^1A1 -459.8609534070
1 ^3A1 -459.9462326825
2 ^3A1 -459.9386073030
3 ^3A1 -459.9196047757
1 ^1B1 -460.0729571941
2 ^1B1 -459.9911342727
3 ^1B1 -459.9418565788
1 ^3B1 -460.0890881049
2 ^3B1 -460.0224410140
3 ^3B1 -459.9501438520
1 ^1B2 -460.0729571941
2 ^1B2 -459.9911342727
3 ^1B2 -459.9418565788
1 ^3B2 -460.0890881049
2 ^3B2 -460.0224410140
3 ^3B2 -459.9501438520
1 ^1A2 -459.9073626730
2 ^1A2 -459.9037554114
3 ^1A2 -459.8649396789
1 ^3A2 -459.9196048450
2 ^3A2 -459.9026122140
3 ^3A2 -459.8908348029
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.4270786223
Total CCSD energy: -460.4406822789
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5166997 | 14.06011 | 113402.476 | 96.73 |
| ^1A1 | 2 | 0.5198350 | 14.14543 | 114090.601 | 95.42 |
| ^1A1 | 3 | 0.5612096 | 15.27129 | 123171.260 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4773171 | 12.98846 | 104759.002 | 99.00 |
| ^3A1 | 2 | 0.4866920 | 13.24356 | 106816.540 | 99.21 |
| ^3A1 | 3 | 0.5053714 | 13.75186 | 110916.202 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3531552 | 9.60984 | 77508.598 | 96.14 |
| ^1B1 | 2 | 0.4323421 | 11.76463 | 94888.121 | 96.22 |
| ^1B1 | 3 | 0.4829088 | 13.14062 | 105986.239 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3367325 | 9.16296 | 73904.231 | 98.94 |
| ^3B1 | 2 | 0.4020041 | 10.93909 | 88229.708 | 99.09 |
| ^3B1 | 3 | 0.4750198 | 12.92595 | 104254.798 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3531552 | 9.60984 | 77508.598 | 96.14 |
| ^1B2 | 2 | 0.4323421 | 11.76463 | 94888.121 | 96.22 |
| ^1B2 | 3 | 0.4829088 | 13.14062 | 105986.239 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3367325 | 9.16296 | 73904.231 | 98.94 |
| ^3B2 | 2 | 0.4020041 | 10.93909 | 88229.708 | 99.09 |
| ^3B2 | 3 | 0.4750198 | 12.92595 | 104254.798 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5166996 | 14.06011 | 113402.451 | 96.10 |
| ^1A2 | 2 | 0.5202911 | 14.15784 | 114190.705 | 96.30 |
| ^1A2 | 3 | 0.5561653 | 15.13403 | 122064.176 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5053706 | 13.75183 | 110916.032 | 99.03 |
| ^3A2 | 2 | 0.5208358 | 14.17266 | 114310.247 | 98.85 |
| ^3A2 | 3 | 0.5320522 | 14.47788 | 116771.957 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9239825731
2 ^1A1 -459.9208472448
3 ^1A1 -459.8794727186
1 ^3A1 -459.9633651394
2 ^3A1 -459.9539903066
3 ^3A1 -459.9353108721
1 ^1B1 -460.0875271190
2 ^1B1 -460.0083401840
3 ^1B1 -459.9577734384
1 ^3B1 -460.1039498210
2 ^3B1 -460.0386781444
3 ^3B1 -459.9656624632
1 ^1B2 -460.0875271190
2 ^1B2 -460.0083401840
3 ^1B2 -459.9577734384
1 ^3B2 -460.1039498210
2 ^3B2 -460.0386781444
3 ^3B2 -459.9656624632
1 ^1A2 -459.9239826871
2 ^1A2 -459.9203911385
3 ^1A2 -459.8845169637
1 ^3A2 -459.9353116497
2 ^3A2 -459.9198464671
3 ^3A2 -459.9086300884
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.4406822789
Total CC3 energy: -460.4515576777
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5145135 | 14.00063 | 112922.668 | 96.12 |
| ^1A1 | 2 | 0.5170860 | 14.07063 | 113487.267 | 94.24 |
| ^1A1 | 3 | 0.5601722 | 15.24306 | 122943.576 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4761792 | 12.95749 | 104509.249 | 98.76 |
| ^3A1 | 2 | 0.4857597 | 13.21819 | 106611.926 | 99.05 |
| ^3A1 | 3 | 0.5036858 | 13.70599 | 110546.258 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3507150 | 9.54344 | 76973.036 | 95.32 |
| ^1B1 | 2 | 0.4305436 | 11.71569 | 94493.396 | 95.59 |
| ^1B1 | 3 | 0.4802440 | 13.06810 | 105401.374 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3351242 | 9.11919 | 73551.262 | 98.71 |
| ^3B1 | 2 | 0.4010378 | 10.91279 | 88017.616 | 98.92 |
| ^3B1 | 3 | 0.4729142 | 12.86865 | 103792.668 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3507150 | 9.54344 | 76973.036 | 95.32 |
| ^1B2 | 2 | 0.4305436 | 11.71569 | 94493.396 | 95.59 |
| ^1B2 | 3 | 0.4802440 | 13.06810 | 105401.374 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3351242 | 9.11919 | 73551.262 | 98.71 |
| ^3B2 | 2 | 0.4010378 | 10.91279 | 88017.616 | 98.92 |
| ^3B2 | 3 | 0.4729142 | 12.86865 | 103792.668 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5145135 | 14.00062 | 112922.662 | 95.33 |
| ^1A2 | 2 | 0.5181311 | 14.09906 | 113716.630 | 95.50 |
| ^1A2 | 3 | 0.5551225 | 15.10565 | 121835.298 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5036883 | 13.70606 | 110546.813 | 98.82 |
| ^3A2 | 2 | 0.5190283 | 14.12348 | 113913.542 | 98.61 |
| ^3A2 | 3 | 0.5317537 | 14.46975 | 116706.445 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9370441388
2 ^1A1 -459.9344716357
3 ^1A1 -459.8913855230
1 ^3A1 -459.9753785000
2 ^3A1 -459.9657979980
3 ^3A1 -459.9478718614
1 ^1B1 -460.1008427174
2 ^1B1 -460.0210140845
3 ^1B1 -459.9713136777
1 ^3B1 -460.1164334670
2 ^3B1 -460.0505199062
3 ^3B1 -459.9786434832
1 ^1B2 -460.1008427174
2 ^1B2 -460.0210140845
3 ^1B2 -459.9713136777
1 ^3B2 -460.1164334670
2 ^3B2 -460.0505199062
3 ^3B2 -459.9786434832
1 ^1A2 -459.9370441693
2 ^1A2 -459.9334265849
3 ^1A2 -459.8964352106
1 ^3A2 -459.9478693330
2 ^3A2 -459.9325293863
3 ^3A2 -459.9198039834
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 42021.884 32007.939
Date and time (Linux) : Thu Jan 23 04:03:33 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 40 minutes 26 seconds
Total wall time used in DALTON: 8 hours 53 minutes 29 seconds
Date and time (Linux) : Thu Jan 23 04:03:33 2020
Host name : nazare092.cluster
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