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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-19.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:10:04 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 1.900
*******************************************************************
*********** 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 0.05322524 Isotope 1
1 : 0.00000000 0.00000000 -1.84677476 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 -1.8467747550
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.990273 0.000000 1.000000 0.000000
IC 0.990273 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 510343.13 MHz ( 17.023214 cm-1)
@ Nuclear repulsion energy : 8.947368421053 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 -0.94194559 -2.39418673 -7.98614729
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 2.09 seconds
Total CPU time used in HERMIT: 2.43 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
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
-0.263259 -0.222224 -0.069961 -0.016340
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 0.84 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -459.870693658 1.97D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002438
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.027593801 4.13D-01 -1.57D-01 5 2 2 0
Virial theorem: -V/T = 1.997328
@ MULPOP H 0.21; Cl -0.21;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.037201740 1.06D-01 -9.61D-03 5 2 2 0
Virial theorem: -V/T = 1.998695
@ MULPOP H 0.23; Cl -0.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.038194893 2.62D-02 -9.93D-04 5 2 2 0
Virial theorem: -V/T = 1.998377
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 5 -460.038287514 3.77D-03 -9.26D-05 5 2 2 0
Virial theorem: -V/T = 1.998402
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 6 -460.038289522 5.66D-04 -2.01D-06 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 7 -460.038289567 1.16D-04 -4.47D-08 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 8 -460.038289569 3.34D-05 -2.30D-09 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 9 -460.038289570 7.06D-06 -1.74D-10 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 10 -460.038289570 6.61D-07 -4.09D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.038289569561 6.61D-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 -104.82832174 -10.56541937 -8.03455187 -1.18696041 -0.67923701
0.12170616 0.24270659 0.28153893 0.46557109 0.51172523
0.73578573 0.93613864 1.03227705 1.14999440 1.46801825
1.52082428 1.61534465 1.67109701 2.15271855 2.29027560
2.44105256 2.50273618 2.81407169 3.24485793 3.93223678
2 B1 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503
1.13496996 1.37707264 1.55095807 1.78708967 2.21623855
2.31818252 3.27442367 3.89252753 3.89468485 4.28953833
4.39892140 4.80060908 5.37257879 6.31493380 6.42037570
8.34558327 8.77339030
3 B2 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503
1.13496996 1.37707264 1.55095807 1.78708967 2.21623855
2.31818252 3.27442367 3.89252753 3.89468485 4.28953833
4.39892140 4.80060908 5.37257879 6.31493380 6.42037570
8.34558327 8.77339030
4 A2 0.51172523 1.46801825 1.52082428 2.50273618 3.93223678
4.00509205 4.22562762 4.38939868 7.54394046 8.27073229
8.71104792
E(LUMO) : 0.12170616 au (symmetry 1)
- E(HOMO) : -0.48428123 au (symmetry 3)
------------------------------------------
gap : 0.60598739 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.425 0.416
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.038289569561
@ Nuclear repulsion: 8.947368421053
@ Electronic energy: -468.985657990613
@ Final gradient norm: 0.000000661331
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 -0.0001 -0.0031 -0.0110 0.6813 -0.7534 0.1393 0.0941
2 H :s 0.0005 0.0007 0.0046 -0.0502 0.0503 0.3039 -0.4468
3 H :s 0.0003 0.0016 0.0108 -0.2721 0.2553 0.6969 2.2288
4 H :s 0.0000 0.0014 0.0030 -0.1936 0.1990 3.4285 0.0361
5 H :pz -0.0002 -0.0006 -0.0002 0.0141 -0.0103 0.0474 0.0592
6 H :pz 0.0010 0.0009 -0.0001 -0.0022 0.0001 -0.1067 -0.3786
7 H :pz 0.0001 0.0000 0.0017 0.0046 0.0245 0.7171 0.2584
10 H :dzz 0.0000 -0.0002 -0.0002 0.0034 -0.0029 0.0107 -0.0071
11 H :dxx 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969
12 H :dyy 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969
13 H :dzz 0.0001 0.0000 -0.0000 0.0017 0.0035 0.1319 -0.1660
14 H :fxxz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149
15 H :fyyz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149
16 H :fzzz -0.0001 -0.0002 0.0001 0.0021 -0.0013 0.0279 0.0173
17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 -0.0010 0.0038
18 Cl :s 0.0020 -1.0055 0.0028 -0.0107 0.0102 -0.0264 0.0600
19 Cl :s 0.0053 -0.0182 -0.0062 0.8742 0.3918 -0.3025 -0.0097
20 Cl :s 0.0010 0.0093 -0.0011 0.0307 -0.0246 0.6371 -1.0409
21 Cl :s -0.0035 -0.0166 -0.0019 -0.0591 -0.0263 -0.1612 0.2523
22 Cl :s -0.0013 0.0014 0.0026 -0.0806 0.2149 -5.5095 2.1244
23 Cl :pz -0.0031 -0.0032 0.9891 0.0128 -0.0157 -0.1483 -0.3089
24 Cl :pz -0.0103 -0.0222 -0.0336 -0.2021 0.7996 -0.3489 -1.2336
25 Cl :pz 0.0062 0.0151 0.0211 -0.0076 0.0123 0.8441 2.2381
26 Cl :pz 0.0060 0.0126 0.0294 0.0531 -0.0220 -0.5964 -5.4285
27 Cl :pz 0.0023 0.0053 0.0070 0.0421 -0.0872 1.5683 2.4790
28 Cl :dxx -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641
29 Cl :dyy -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641
30 Cl :dzz -0.0005 0.0010 -0.0010 0.0232 -0.0400 0.0236 0.0212
31 Cl :dxx 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170
32 Cl :dyy 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170
33 Cl :dzz -0.0001 0.0048 0.0031 -0.0210 0.0414 -0.0493 -0.0963
34 Cl :dxx -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496
35 Cl :dyy -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496
36 Cl :dzz -0.0001 0.0013 -0.0013 0.0153 -0.0509 0.1878 -0.6948
37 Cl :fxxz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357
38 Cl :fyyz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0019 0.0135 0.0084
40 Cl :fxxz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982
41 Cl :fyyz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982
42 Cl :fzzz -0.0001 -0.0002 -0.0012 -0.0039 0.0053 0.2071 0.6841
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160
44 Cl :g500 -0.0001 0.0012 0.0001 -0.0029 0.0062 0.0045 -0.0321
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0046 -0.0080 0.0107 0.0078
Orbital 8 9 10 11 12 13 14
1 H :s 0.1647 0.2156 -0.0000 0.7894 0.3905 1.7311 -0.5625
2 H :s -0.4863 -0.4404 -0.0000 0.3174 1.8288 3.5537 -2.7429
3 H :s -1.4578 -3.2231 -0.0000 -5.1416 13.1859 2.2279 -21.4441
4 H :s 2.0802 -4.7119 0.0000 0.0521 -0.9675 -0.5619 -3.5281
5 H :pz -0.0025 -0.0954 0.0000 0.5387 -0.2696 -0.7309 0.2308
6 H :pz -0.1872 0.2457 -0.0000 -1.7140 1.7333 3.8532 -1.8600
7 H :pz -1.0050 -1.9810 -0.0000 1.0939 4.7047 0.6565 -9.5255
8 H :dxx -0.0044 -0.0023 -0.0017 0.0088 0.0043 0.0163 -0.0060
9 H :dyy -0.0044 -0.0023 0.0017 0.0088 0.0043 0.0163 -0.0060
10 H :dzz -0.0073 -0.0155 -0.0000 0.0246 0.0232 0.0501 -0.0390
11 H :dxx -0.0700 -0.0779 0.0041 0.1070 0.1621 0.5989 -0.2269
12 H :dyy -0.0700 -0.0779 -0.0041 0.1070 0.1621 0.5989 -0.2269
13 H :dzz -0.1837 -0.1662 -0.0000 0.3699 0.5470 0.8653 -0.9280
14 H :fxxz -0.0044 -0.0276 -0.0007 0.1931 -0.0926 -0.2474 0.0828
15 H :fyyz -0.0044 -0.0276 0.0007 0.1931 -0.0926 -0.2474 0.0828
16 H :fzzz -0.0098 -0.0486 0.0000 0.2209 -0.0781 -0.2636 0.0348
17 Cl :s -0.0123 0.0080 -0.0000 0.0049 0.0252 0.0006 0.0203
18 Cl :s -0.2135 0.1380 -0.0000 0.0898 0.4782 0.0071 0.4061
19 Cl :s -0.4284 0.0634 -0.0000 0.3404 1.7754 -0.0618 1.5761
20 Cl :s 4.0770 -4.1408 -0.0000 -2.8632 -8.0660 0.7141 -12.0633
21 Cl :s 1.2846 2.3428 0.0000 2.5477 -1.5553 -5.3803 27.1575
22 Cl :s -15.0852 17.2335 0.0000 5.7591 15.0608 0.5581 20.2382
23 Cl :pz 0.0053 0.4726 0.0000 0.0145 -0.0224 0.8404 0.1090
24 Cl :pz 0.3049 2.0832 -0.0000 -0.1140 0.3649 2.6805 -0.0582
25 Cl :pz -0.0438 -2.8555 0.0000 -0.3813 1.0687 -6.7616 -1.7719
26 Cl :pz -1.6366 3.7606 -0.0000 1.3469 5.9128 22.0660 -10.3785
27 Cl :pz 1.0433 -3.9400 0.0000 -1.5504 0.5733 -1.8222 -3.2942
28 Cl :dxx 0.0840 -0.1179 -0.0683 -0.1081 -0.2586 -0.0348 -0.1826
29 Cl :dyy 0.0840 -0.1179 0.0683 -0.1081 -0.2586 -0.0348 -0.1826
30 Cl :dzz 0.1877 -0.0471 0.0000 0.0881 -0.1845 0.0658 -0.3114
31 Cl :dxx 0.5621 -0.5814 -0.0513 -0.3099 -0.9920 0.2337 -1.8543
32 Cl :dyy 0.5621 -0.5814 0.0513 -0.3099 -0.9920 0.2337 -1.8543
33 Cl :dzz 0.6310 -0.4243 -0.0000 -0.8755 -1.6787 -0.5862 -0.6182
34 Cl :dxx 2.2491 -2.2995 -0.4879 -1.2505 -3.5698 0.2675 -3.2974
35 Cl :dyy 2.2491 -2.2995 0.4879 -1.2505 -3.5698 0.2675 -3.2974
36 Cl :dzz 2.7942 -1.0982 0.0000 0.2257 -6.4573 -2.2171 1.2612
37 Cl :fxxz 0.0056 -0.0235 -0.0007 -0.0302 0.0132 -0.0791 -0.0050
38 Cl :fyyz 0.0056 -0.0235 0.0007 -0.0302 0.0132 -0.0791 -0.0050
39 Cl :fzzz -0.0162 -0.0283 -0.0000 0.0293 0.0602 -0.0186 -0.0930
40 Cl :fxxz 0.0693 -0.6632 0.0103 -0.1980 0.0766 -2.3730 -0.0975
41 Cl :fyyz 0.0693 -0.6632 -0.0103 -0.1980 0.0766 -2.3730 -0.0975
42 Cl :fzzz -0.0209 -0.7907 0.0000 -0.3476 0.5280 -1.8445 -0.6912
43 Cl :g500 0.0254 -0.0278 0.0082 -0.0231 -0.0688 -0.0076 -0.0569
44 Cl :g500 0.0509 -0.0555 -0.0000 -0.0463 -0.1377 -0.0152 -0.1138
45 Cl :g500 0.0646 -0.0674 0.0061 -0.0069 -0.1014 0.0271 -0.1812
46 Cl :g500 0.0254 -0.0278 -0.0082 -0.0231 -0.0688 -0.0076 -0.0569
47 Cl :g500 0.0646 -0.0674 -0.0061 -0.0069 -0.1014 0.0271 -0.1812
48 Cl :g500 0.0490 -0.0313 0.0000 0.0247 -0.0732 -0.0249 -0.0725
Orbital 15
11 H :dxx -0.0394
12 H :dyy 0.0394
28 Cl :dxx -0.4548
29 Cl :dyy 0.4548
31 Cl :dxx 0.7930
32 Cl :dyy -0.7930
34 Cl :dxx 0.5187
35 Cl :dyy -0.5187
40 Cl :fxxz 0.0370
41 Cl :fyyz -0.0370
43 Cl :g500 -0.1479
45 Cl :g500 -0.1464
46 Cl :g500 0.1479
47 Cl :g500 0.1464
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513
2 H :px -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146
3 H :px -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858
4 H :dxz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050
5 H :dxz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459
6 H :fxxx 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
7 H :fxyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
8 H :fxzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252
9 Cl :px 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962
10 Cl :px -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012
11 Cl :px 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637
12 Cl :px 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806
13 Cl :px 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158
14 Cl :dxz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452
15 Cl :dxz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968
16 Cl :dxz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017
17 Cl :fxxx -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
18 Cl :fxyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
19 Cl :fxzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030
20 Cl :fxxx -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
21 Cl :fxyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
22 Cl :fxzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355
23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351
Orbital 8 9 10 11 12
1 H :px 0.0000 0.2106 -2.1367 -0.8357 -1.3591
2 H :px -0.0000 -1.1929 8.2159 3.1945 6.2632
3 H :px 0.0000 -2.9867 -1.6288 -0.8781 2.6850
4 H :dxz 0.0000 0.0140 0.0329 0.0038 -0.1287
5 H :dxz -0.0000 -1.0623 -0.3992 -0.1961 3.1811
6 H :fxxx 0.0008 0.0649 -0.7983 -0.3074 -0.4769
7 H :fxyy -0.0025 0.0649 -0.7983 -0.3074 -0.4769
8 H :fxzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344
9 Cl :px -0.0000 -0.0851 -0.2078 1.0295 1.2426
10 Cl :px -0.0000 -0.3819 -1.1573 4.6598 4.0488
11 Cl :px 0.0000 -0.1174 2.8773 -11.3415 -4.9846
12 Cl :px 0.0000 3.0612 -8.1485 30.4522 1.9837
13 Cl :px 0.0000 0.3666 0.9642 -2.5870 -1.3948
14 Cl :dxz -0.0000 0.2329 0.4552 0.2115 0.5425
15 Cl :dxz -0.0000 -0.7504 -0.8601 -0.4513 0.4418
16 Cl :dxz 0.0000 -2.1463 -0.1926 -0.2351 1.7143
17 Cl :fxxx 0.0216 -0.0046 0.0348 -0.1857 -0.0213
18 Cl :fxyy -0.0649 -0.0046 0.0348 -0.1857 -0.0213
19 Cl :fxzz -0.0000 0.0430 0.1608 -0.1218 -0.0727
20 Cl :fxxx -0.2169 -0.4024 1.2225 -4.1063 -0.5311
21 Cl :fxyy 0.6506 -0.4024 1.2225 -4.1063 -0.5311
22 Cl :fxzz -0.0000 1.2233 0.6438 -4.2380 -2.1295
23 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344
24 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344
25 Cl :g500 -0.0000 -0.0451 0.1132 0.0509 0.3202
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513
2 H :py -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146
3 H :py -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858
4 H :dyz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050
5 H :dyz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459
6 H :fxxy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
7 H :fyyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
8 H :fyzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252
9 Cl :py 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962
10 Cl :py -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012
11 Cl :py 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637
12 Cl :py 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806
13 Cl :py 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158
14 Cl :dyz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452
15 Cl :dyz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968
16 Cl :dyz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017
17 Cl :fxxy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
18 Cl :fyyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
19 Cl :fyzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030
20 Cl :fxxy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
21 Cl :fyyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
22 Cl :fyzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355
23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351
Orbital 8 9 10 11 12
1 H :py 0.0000 0.2106 -2.1367 -0.8357 -1.3591
2 H :py -0.0000 -1.1929 8.2159 3.1945 6.2632
3 H :py -0.0000 -2.9867 -1.6288 -0.8781 2.6850
4 H :dyz 0.0000 0.0140 0.0329 0.0038 -0.1287
5 H :dyz -0.0000 -1.0623 -0.3992 -0.1961 3.1811
6 H :fxxy -0.0025 0.0649 -0.7983 -0.3074 -0.4769
7 H :fyyy 0.0008 0.0649 -0.7983 -0.3074 -0.4769
8 H :fyzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344
9 Cl :py -0.0000 -0.0851 -0.2078 1.0295 1.2426
10 Cl :py -0.0000 -0.3819 -1.1573 4.6598 4.0488
11 Cl :py 0.0000 -0.1174 2.8773 -11.3415 -4.9846
12 Cl :py 0.0000 3.0612 -8.1485 30.4522 1.9837
13 Cl :py 0.0000 0.3666 0.9642 -2.5870 -1.3948
14 Cl :dyz -0.0000 0.2329 0.4552 0.2115 0.5425
15 Cl :dyz -0.0000 -0.7504 -0.8601 -0.4513 0.4418
16 Cl :dyz 0.0000 -2.1463 -0.1926 -0.2351 1.7143
17 Cl :fxxy -0.0649 -0.0046 0.0348 -0.1857 -0.0213
18 Cl :fyyy 0.0216 -0.0046 0.0348 -0.1857 -0.0213
19 Cl :fyzz -0.0000 0.0430 0.1608 -0.1218 -0.0727
20 Cl :fxxy 0.6506 -0.4024 1.2225 -4.1063 -0.5311
21 Cl :fyyy -0.2169 -0.4024 1.2225 -4.1063 -0.5311
22 Cl :fyzz -0.0000 1.2233 0.6438 -4.2380 -2.1295
23 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344
24 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344
25 Cl :g500 0.0000 -0.0451 0.1132 0.0509 0.3202
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0034 0.0117 0.0189 -0.1528 0.0000 -0.0056 -0.0650
2 H :dxy -0.0082 -0.0787 -0.0738 1.4555 0.0000 0.0081 0.1080
3 H :fxyz 0.0013 0.0031 0.0245 0.0332 0.0000 -0.0147 -0.1086
4 Cl :dxy 0.1367 -0.9097 0.1150 -0.1426 0.0000 -0.3714 0.0417
5 Cl :dxy 0.1027 1.5859 -0.1906 0.2277 -0.0000 -2.4712 0.1398
6 Cl :dxy 0.9758 1.0375 -0.0799 -0.3211 0.0000 -0.6110 0.0022
7 Cl :fxyz 0.0013 -0.0014 -0.0956 -0.0361 0.0000 0.0400 1.1739
8 Cl :fxyz -0.0206 0.0741 1.0148 0.8553 -0.0000 -0.0191 -0.6145
9 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 -0.2887 0.4424 -0.0029
10 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 0.2887 0.4424 -0.0029
11 Cl :g500 -0.0121 -0.2928 0.0249 -0.0677 0.0000 0.3359 -0.1442
Orbital 8 9 10
1 H :dxy 0.0353 0.0839 -1.2668
2 H :dxy -0.8848 0.8437 0.8435
3 H :fxyz -0.0870 1.3836 0.1514
4 Cl :dxy -0.0102 -0.2994 0.3331
5 Cl :dxy -0.4142 0.7647 -1.2406
6 Cl :dxy 0.1107 -0.0464 -0.1440
7 Cl :fxyz 0.2871 0.6244 -0.1070
8 Cl :fxyz -0.6484 0.3507 0.2883
9 Cl :g500 -0.0458 -0.0554 0.1202
10 Cl :g500 -0.0458 -0.0554 0.1202
11 Cl :g500 0.8652 -0.6615 0.1248
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.43 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 : -460.3948087349011189
Iter. 1: Coupled cluster CC2 energy : -460.3947755491870453
Iter. 2: Coupled cluster CC2 energy : -460.3959065480798358
Iter. 3: Coupled cluster CC2 energy : -460.3959793945090269
Iter. 4: Coupled cluster CC2 energy : -460.3959355295107230
Iter. 5: Coupled cluster CC2 energy : -460.3959377368060473
Iter. 6: Coupled cluster CC2 energy : -460.3959389044363206
Iter. 7: Coupled cluster CC2 energy : -460.3959387180171348
Iter. 8: Coupled cluster CC2 energy : -460.3959386707320505
Iter. 9: Coupled cluster CC2 energy : -460.3959386783384957
CC2 energy converged to within 0.10D-07 is -460.395938678338
Final 2-norm of the CC vector function: 2.73842820D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0382895696
Total MP2 energy: -460.3948087349
Total CC2 energy: -460.3959386783
+--------------------------------------------+
! 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 0.5210152205 14.1775453438
2 0.5357604943 14.5787846545
3 0.5672453804 15.4355319882
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.874923457855175
@@ 1 2 -459.860178184055485
@@ 1 3 -459.828693297909638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5984 %
Double Excitation Contribution : 2.4016 %
||T1||/||T2|| : 6.3748
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 | | -0.695407 |
| 3 3 | 1 2 | 285 | | 0.695407 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047908 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4624 %
Double Excitation Contribution : 3.5376 %
||T1||/||T2|| : 5.2219
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 | | 0.918385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.043324 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038517 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.052683 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038517 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.052683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7763 %
Double Excitation Contribution : 3.2237 %
||T1||/||T2|| : 5.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.275726 |
| 2 2 | 1 2 | 239 | | 0.647440 |
| 3 3 | 1 2 | 285 | | 0.647440 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047945 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.074007 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035909
--------------------------
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 0.4873984259 13.2627858301
2 0.4987254093 13.5710087272
3 0.5089192465 13.8483971485
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.908540252451985
@@ 1 2 -459.897213269056749
@@ 1 3 -459.887019431831504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3970 %
Double Excitation Contribution (+/-): 0.2352 % / 0.3678 %
||T1||/||T2|| : 12.8394
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 | | 0.265497 |
| 2 2 | 1 2 | 239 | | 0.647701 |
| 3 3 | 1 2 | 285 | | 0.647701 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2907 %
Double Excitation Contribution (+/-): 0.2328 % / 0.4765 %
||T1||/||T2|| : 11.8315
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 | | 0.442100 |
| 1 1 | 3 5 | 175 | | 0.290083 |
| 1 1 | 4 5 | 176 | | 0.240403 |
| 2 2 | 1 2 | 239 | | -0.234541 |
| 2 2 | 2 2 | 240 | | -0.494785 |
| 3 3 | 1 2 | 285 | | -0.234541 |
| 3 3 | 2 2 | 286 | | -0.494785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.003404 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.005098 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.004952 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.008962 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007249 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.005601 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.004737 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.003625 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.004490 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.003776 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005042 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005952 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.005195 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.004313 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004597 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.004121 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005045 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.011695 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004072 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005833 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005274 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006230 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.003821 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008521 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.003911 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.010521 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009651 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004612 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005239 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005332 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.005449 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.003667 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.003732 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.006018 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005611 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006006 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004024 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003551 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.003448 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003718 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.004914 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003507 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.006226 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004310 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | -0.003554 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003803 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005045 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.011695 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004072 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005833 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005274 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006230 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.003821 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008521 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.003911 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.010521 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009651 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004612 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005239 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005332 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.005449 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.003667 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.003732 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.006018 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005611 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006006 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004024 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003551 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.003448 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003718 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.004914 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003507 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.006226 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004310 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | -0.003554 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003803 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.007370 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.004359 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.003885 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010228 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004290 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.005397 |
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.003733 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004290 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.005397 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003587 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005605 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003712 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005605 |
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.003733 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003712 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.007370 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.004359 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.003885 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004638 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.003976 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.003667 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003870 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004532 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.009017 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.004167 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005523 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005260 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.003529 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.004949 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.003667 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.003911 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.009017 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.004167 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005523 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.003529 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.004949 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.003507 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.006466 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.006466 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.007816 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007816 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004638 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.003976 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.003667 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.003911 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.009017 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.004167 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005523 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.003529 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.004949 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.003507 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.003667 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003870 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004532 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.009017 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.004167 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005523 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005260 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.003529 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.004949 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.006466 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.006466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2183 %
Double Excitation Contribution (+/-): 0.1969 % / 0.5848 %
||T1||/||T2|| : 11.2664
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 | | 0.699432 |
| 3 3 | 1 2 | 285 | | -0.699432 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017682
*******************************************************************************
--------------------------
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 0.3628094482 9.8725472908
2 0.4388426116 11.9415149117
3 0.4879951984 13.2790248372
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.033129230106567
@@ 2 2 -459.957096066747454
@@ 2 3 -459.907943479904986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8496 %
Double Excitation Contribution : 3.1504 %
||T1||/||T2|| : 5.5445
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 | | 0.951823 |
| 1 2 | 4 2 | 162 | | 0.207237 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.070285 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution : 2.6797 %
||T1||/||T2|| : 6.0264
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 | | 0.621904 |
| 1 2 | 3 2 | 161 | | 0.700732 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.038215 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.035670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9222 %
Double Excitation Contribution : 3.0778 %
||T1||/||T2|| : 5.6116
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 | | 0.736873 |
| 1 2 | 3 2 | 161 | | -0.635885 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045549 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.049197 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.042422 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035087
*******************************************************************************
--------------------------
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 0.3490280404 9.4975361078
2 0.4050543352 11.0220891411
3 0.4795020596 13.0479147744
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.046910637923816
@@ 2 2 -459.990884343136315
@@ 2 3 -459.916436618695400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.2513 % / 0.6726 %
||T1||/||T2|| : 10.3555
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 | | 0.917695 |
| 1 2 | 2 2 | 160 | | 0.218706 |
| 1 2 | 4 2 | 162 | | 0.279036 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.029504 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021241 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3212 %
Double Excitation Contribution (+/-): 0.1718 % / 0.5071 %
||T1||/||T2|| : 12.0959
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 | | -0.284991 |
| 1 2 | 2 2 | 160 | | 0.511372 |
| 1 2 | 3 2 | 161 | | 0.754223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003806 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.003339 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.003976 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004150 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004017 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.003795 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003810 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006380 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005413 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009054 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.003924 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005361 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003612 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005297 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.004290 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.003900 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006941 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.005222 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.003406 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005809 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004866 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007264 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009984 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004008 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005280 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.008794 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009214 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005210 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005691 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004123 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004627 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012051 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007038 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005578 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003920 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004135 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.005619 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004619 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.003880 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004880 |
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.003786 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004086 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004244 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | -0.003935 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004382 |
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003541 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005934 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006013 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006887 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004110 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005665 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.010600 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005740 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.005226 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.008147 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.011335 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005405 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006445 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.004762 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.005380 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.007208 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.003756 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005963 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.007471 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.003812 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.006865 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.003947 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004642 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006007 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.012409 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004363 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004391 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007125 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003920 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.004967 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004305 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.007682 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006043 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.011342 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004536 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004062 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006688 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004785 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003880 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004652 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.003900 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004115 |
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.003432 |
| 1 2 2 2 | 31 12 2 1 | 189 227 | (-) 50587 | -0.003317 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.003470 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.011781 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004525 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005037 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.003910 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004425 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004943 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004188 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006185 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003816 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004682 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.004967 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004305 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.007682 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006043 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.011342 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004062 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006688 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004110 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005665 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004880 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.003786 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004839 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.003572 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.003947 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004536 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004202 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003773 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003759 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003469 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003920 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004222 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004512 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.003680 |
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003328 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004717 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.003419 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.003469 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004205 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0807 %
Double Excitation Contribution (+/-): 0.2436 % / 0.6756 %
||T1||/||T2|| : 10.3817
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 | | 0.801526 |
| 1 2 | 3 2 | 161 | | -0.563901 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021272 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023883 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019176
*******************************************************************************
--------------------------
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 0.3628094482 9.8725472908
2 0.4388426116 11.9415149117
3 0.4879951984 13.2790248372
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.033129230106510
@@ 3 2 -459.957096066747397
@@ 3 3 -459.907943479904986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8496 %
Double Excitation Contribution : 3.1504 %
||T1||/||T2|| : 5.5445
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 | | 0.951823 |
| 1 3 | 4 2 | 184 | | 0.207237 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.070285 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution : 2.6797 %
||T1||/||T2|| : 6.0264
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 | | 0.621904 |
| 1 3 | 3 2 | 183 | | 0.700732 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.035670 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.038215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9222 %
Double Excitation Contribution : 3.0778 %
||T1||/||T2|| : 5.6116
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 | | 0.736873 |
| 1 3 | 3 2 | 183 | | -0.635885 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045549 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055013 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.042422 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.049197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035087
*******************************************************************************
--------------------------
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 0.3490280404 9.4975361078
2 0.4050543352 11.0220891411
3 0.4795020596 13.0479147744
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.046910637923759
@@ 3 2 -459.990884343136315
@@ 3 3 -459.916436618695457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.2513 % / 0.6726 %
||T1||/||T2|| : 10.3555
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 | | 0.917695 |
| 1 3 | 2 2 | 182 | | 0.218706 |
| 1 3 | 4 2 | 184 | | 0.279036 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.029504 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025500 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3212 %
Double Excitation Contribution (+/-): 0.1718 % / 0.5071 %
||T1||/||T2|| : 12.0959
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 | | -0.284991 |
| 1 3 | 2 2 | 182 | | 0.511372 |
| 1 3 | 3 2 | 183 | | 0.754223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003806 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.003339 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.003976 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004150 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.004967 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004305 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.007682 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006043 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.011342 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004062 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006688 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004110 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005665 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004017 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.003795 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003810 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006380 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005413 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009054 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.003924 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005361 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003612 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005297 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004839 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.003572 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.004290 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.010600 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005740 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.005226 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009984 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005280 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.011781 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004525 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005037 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.007471 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.003812 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.006865 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.003947 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004642 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.008794 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009214 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005210 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005691 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004123 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004627 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004062 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006688 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.003910 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004425 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004086 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004244 |
| 3 2 1 2 | 7 20 4 2 | 76 258 | (-) 57387 | -0.003317 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004943 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004188 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006185 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003816 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004682 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006887 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.003900 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006941 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.005222 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.003406 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.003880 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.011335 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006445 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.005380 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005809 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004866 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.007208 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.003756 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005963 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.012409 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007125 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003920 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012051 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007038 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005578 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003920 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004135 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.005619 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004619 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.004967 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004305 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.007682 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006043 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.011342 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004536 |
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003880 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.003900 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | -0.003935 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004382 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004115 |
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.003432 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005934 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004110 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005665 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.003470 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.003947 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004536 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003920 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.008147 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007264 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006007 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004880 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004512 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004785 |
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003541 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.003680 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004363 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003328 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.003786 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004717 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.003419 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004202 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003759 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004880 |
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.003786 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.003469 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005405 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003773 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004652 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006013 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004205 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.004762 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004008 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004391 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003469 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003920 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0807 %
Double Excitation Contribution (+/-): 0.2436 % / 0.6756 %
||T1||/||T2|| : 10.3817
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 | | 0.801526 |
| 1 3 | 3 2 | 183 | | -0.563901 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023883 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028237 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019176
*******************************************************************************
--------------------------
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 0.5210153814 14.1775497233
2 0.5246738621 14.2771020454
3 0.5650037420 15.3745339043
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.874923296911845
@@ 4 2 -459.871264816279449
@@ 4 3 -459.830934936314520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0899 %
Double Excitation Contribution : 2.9101 %
||T1||/||T2|| : 5.7761
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 | | 0.693589 |
| 3 2 | 1 2 | 79 | | 0.693599 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050659 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044902 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044902 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2367 %
Double Excitation Contribution : 2.7633 %
||T1||/||T2|| : 5.9320
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 | | 0.693913 |
| 3 2 | 1 2 | 79 | | -0.693911 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042352 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042352 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042352 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5618 %
Double Excitation Contribution : 2.4382 %
||T1||/||T2|| : 6.3256
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 | | 0.693333 |
| 3 2 | 2 2 | 80 | | -0.693254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007458 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007456 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010122 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009383 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010125 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009385 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008219 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009407 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.011453 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.026353 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.006617 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012325 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.026353 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012326 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008451 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.007273 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.014229 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006418 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015989 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.014232 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015991 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.026356 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.014230 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012328 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015990 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008219 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008456 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009407 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.007275 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.011453 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.026356 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.014233 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.006618 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006419 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012328 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015992 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.006682 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.013252 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007708 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007705 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.006681 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.006679 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.006681 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.013252 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007705 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.013253 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.013253 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007709 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.009041 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.007005 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.006423 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008513 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008118 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008038 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009040 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.006831 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.006833 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011146 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012369 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016569 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010614 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007965 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012778 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007224 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011545 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.013792 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007815 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.008511 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.023716 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.007306 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010899 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011553 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012778 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008396 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008480 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008357 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007367 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.013789 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007814 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.008516 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.009041 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.008331 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.007093 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.013174 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.013790 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007788 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007814 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014903 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.007306 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009914 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012778 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011002 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009272 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007068 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012779 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.007009 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.006425 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.008515 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008119 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008038 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009042 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.006833 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010900 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011553 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012780 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008398 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.006833 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011146 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012369 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011003 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009273 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007070 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012779 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012778 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011546 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014907 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.007308 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008481 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008358 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007225 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.008332 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.007093 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.013174 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013791 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007789 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007815 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009915 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012780 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.023722 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.007308 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016570 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010616 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007968 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.006246
*******************************************************************************
--------------------------
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 0.5089191356 13.8483941311
2 0.5258224132 14.3083557116
3 0.5386820392 14.6582839365
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.887019542721475
@@ 4 2 -459.870116265145555
@@ 4 3 -459.857256639107447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2183 %
Double Excitation Contribution (+/-): 0.1969 % / 0.5848 %
||T1||/||T2|| : 11.2664
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 | | 0.699430 |
| 3 2 | 1 2 | 79 | | 0.699433 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019655 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1055 %
Double Excitation Contribution (+/-): 0.2044 % / 0.6901 %
||T1||/||T2|| : 10.5256
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 | | -0.700641 |
| 3 2 | 1 2 | 79 | | 0.700643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024331 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4106 %
Double Excitation Contribution (+/-): 0.1370 % / 0.4524 %
||T1||/||T2|| : 12.9873
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 | | 0.695314 |
| 3 2 | 2 2 | 80 | | 0.695302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003639 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003639 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004985 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004589 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004986 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004590 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003463 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004168 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007258 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004373 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004951 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012302 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005983 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004673 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004468 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003073 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003727 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.006147 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007267 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004951 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012303 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003727 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.006147 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005984 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007267 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003463 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004167 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007258 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004672 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004468 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004374 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003073 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003460 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005075 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003651 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004911 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003650 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003396 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003550 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.003189 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003396 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006546 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003815 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004911 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006753 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006546 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003460 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004786 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003282 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003816 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005076 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.003377 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006626 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003082 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004752 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004190 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003993 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004016 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.003921 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003289 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004472 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003348 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.003260 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004237 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005303 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003827 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005926 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006485 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005261 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003978 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003276 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004415 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.011737 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003902 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005339 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004386 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003596 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004170 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003217 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003221 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004122 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003642 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006149 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003448 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004026 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.003477 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006417 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005972 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006820 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003792 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003887 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007167 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004261 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004078 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004818 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006331 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005026 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003745 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.003377 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006626 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003082 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004751 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004190 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003992 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004016 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.003921 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003290 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004473 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003348 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003902 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005339 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004386 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.003260 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004237 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005302 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003827 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005926 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005025 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003745 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004416 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006150 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007169 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003596 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004171 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003217 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003221 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004123 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003276 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004025 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.003477 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006417 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005972 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006820 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003793 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003888 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004818 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006332 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.011740 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004261 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006485 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004078 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003448 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005261 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003978 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003071
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 : -460.3959386783384957
Iter. 1: Coupled cluster CCSD energy : -460.4052986039163216
Iter. 2: Coupled cluster CCSD energy : -460.4095710994246815
Iter. 3: Coupled cluster CCSD energy : -460.4095182939773849
Iter. 4: Coupled cluster CCSD energy : -460.4094933533172025
Iter. 5: Coupled cluster CCSD energy : -460.4095009389788515
Iter. 6: Coupled cluster CCSD energy : -460.4095004875133554
Iter. 7: Coupled cluster CCSD energy : -460.4095003772479231
Iter. 8: Coupled cluster CCSD energy : -460.4095004476961321
Iter. 9: Coupled cluster CCSD energy : -460.4095004377149962
CCSD energy converged to within 0.10D-07 is -460.409500437715
Final 2-norm of the CC vector function: 5.12920759D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.3959386783
Total CCSD energy: -460.4095004377
+--------------------------------------------+
! 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 0.5180160416 14.0959335337
2 0.5320481110 14.4777655661
3 0.5641462798 15.3512011701
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.891484396157807
@@ 1 2 -459.877452326732225
@@ 1 3 -459.845354157922202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7643 %
Double Excitation Contribution : 3.2357 %
||T1||/||T2|| : 5.4685
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 | | -0.692188 |
| 3 3 | 1 2 | 285 | | 0.692188 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053694 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2951 %
Double Excitation Contribution : 4.7049 %
||T1||/||T2|| : 4.5005
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 | | 0.913893 |
| 1 1 | 4 5 | 176 | | 0.198432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.048363 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051339 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5682 %
Double Excitation Contribution : 3.4318 %
||T1||/||T2|| : 5.3046
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 | | 0.690302 |
| 3 3 | 2 2 | 286 | | -0.690302 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.010676 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.009169 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.017118 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.009414 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.007653 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008770 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008671 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011355 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008844 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.013901 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008030 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010868 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008477 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008282 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.010676 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.009169 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.017118 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.009414 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.007653 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008770 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008671 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011355 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008844 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.013901 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008030 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010868 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008477 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008282 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.027077 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.015724 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.008150 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029024 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.015406 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.008245 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022776 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.012524 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019289 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019289 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009467 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009467 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.027077 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.015724 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.008150 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029024 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.015406 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.008245 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022776 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.012524 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.007877 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.028207 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012732 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008678 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.013477 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009189 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.007736 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010154 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011010 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.015696 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016312 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.008177 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.010891 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010796 |
| 1 2 2 1 | 3 2 2 5 | 161 94 | 60252 | -0.008102 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.010491 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | -0.008529 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.030346 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015634 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017024 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019297 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.009096 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008657 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010514 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015228 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022388 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022338 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.007877 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.028207 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012732 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008678 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.013477 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009189 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.030346 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015634 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017024 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019297 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.007736 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010154 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011010 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.015696 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016312 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.008177 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.010891 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010796 |
| 1 3 3 1 | 3 2 2 5 | 183 94 | 89001 | 0.008102 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.010491 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | 0.008529 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022338 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.009096 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008657 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010514 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015228 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022388 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.019581 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011768 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013446 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012755 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.019581 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011768 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013446 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012755 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.008474 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017390 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008585 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008585 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012219 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012219 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.008474 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.007410
--------------------------
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 0.4858482692 13.2206039200
2 0.4951610898 13.4740186614
3 0.5068524540 13.7921568627
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.923652168547960
@@ 1 2 -459.914339347878297
@@ 1 3 -459.902647983747613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2499 %
Double Excitation Contribution (+/-): 0.2628 % / 0.4873 %
||T1||/||T2|| : 11.5030
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 | | 0.302790 |
| 2 2 | 1 2 | 239 | | 0.629037 |
| 3 3 | 1 2 | 285 | | 0.629037 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.2464 % / 0.6820 %
||T1||/||T2|| : 10.3303
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 | | 0.427900 |
| 1 1 | 3 5 | 175 | | 0.291024 |
| 1 1 | 4 5 | 176 | | 0.238577 |
| 2 2 | 1 2 | 239 | | -0.277490 |
| 2 2 | 2 2 | 240 | | -0.478776 |
| 3 3 | 1 2 | 285 | | -0.277490 |
| 3 3 | 2 2 | 286 | | -0.478776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.005090 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.005291 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.009617 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.006576 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.006435 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.004625 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004625 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004092 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005546 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.004590 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004694 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.006902 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.005577 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.004551 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005195 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.004721 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004009 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.012152 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004268 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006964 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004751 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007739 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004772 |
| 2 1 2 1 | 1 4 2 4 | 239 133 | (-) 28574 | -0.003905 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010493 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004219 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.010705 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.008824 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006075 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005310 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005121 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.006269 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.006563 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005992 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005922 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005025 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004348 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004074 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005948 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.006389 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004276 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003931 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004009 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.012152 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004268 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006964 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004751 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007739 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004772 |
| 3 1 3 1 | 1 4 2 4 | 285 133 | (-) 40603 | -0.003905 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010493 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004219 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.010705 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.008824 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006075 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005310 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005121 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.006269 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.006563 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005992 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005922 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005025 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004348 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004074 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005948 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.006389 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004276 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003931 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.009450 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005018 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004457 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.013014 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004846 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.005871 |
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004045 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004846 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.005871 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004730 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005374 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005374 |
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004045 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.009450 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005018 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004457 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004843 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004603 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.004684 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.003862 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005174 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005307 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003906 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010460 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005129 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.006625 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007259 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004734 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004514 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006030 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.004684 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010460 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005129 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.006625 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004514 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006030 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.008876 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004464 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.008876 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004464 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008070 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008070 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004843 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004603 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.004684 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010460 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005129 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.006625 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004514 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006030 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.004684 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.003862 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005174 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005307 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003906 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010460 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005129 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.006625 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007259 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004734 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004514 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006030 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.008876 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004464 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.008876 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.003854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0427 %
Double Excitation Contribution (+/-): 0.1794 % / 0.7779 %
||T1||/||T2|| : 10.1713
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 | | 0.698613 |
| 3 3 | 1 2 | 285 | | -0.698613 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019569
*******************************************************************************
--------------------------
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 0.3620925389 9.8530391962
2 0.4351079601 11.8398898745
3 0.4855851928 13.2134452491
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.047407898793494
@@ 2 2 -459.974392477635263
@@ 2 3 -459.923915244870898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2133 %
Double Excitation Contribution : 3.7867 %
||T1||/||T2|| : 5.0406
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 | | 0.945111 |
| 1 2 | 4 2 | 162 | | 0.214290 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.072852 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.053171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3183 %
Double Excitation Contribution : 3.6817 %
||T1||/||T2|| : 5.1148
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 | | 0.602299 |
| 1 2 | 3 2 | 161 | | 0.706658 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.047119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0673 %
Double Excitation Contribution : 3.9327 %
||T1||/||T2|| : 4.9425
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 | | 0.743888 |
| 1 2 | 3 2 | 161 | | -0.619587 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046646 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.053939 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.044955 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.059954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
*******************************************************************************
--------------------------
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 0.3479755321 9.4688959002
2 0.4022321161 10.9452926525
3 0.4775285784 12.9942136188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.061524905593103
@@ 2 2 -460.007268321624792
@@ 2 3 -459.931971859289717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9425 %
Double Excitation Contribution (+/-): 0.2249 % / 0.8326 %
||T1||/||T2|| : 9.6730
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 | | 0.910321 |
| 1 2 | 2 2 | 160 | | 0.229387 |
| 1 2 | 4 2 | 162 | | 0.287078 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031148 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1311 %
Double Excitation Contribution (+/-): 0.1672 % / 0.7017 %
||T1||/||T2|| : 10.6812
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 | | -0.298109 |
| 1 2 | 2 2 | 160 | | 0.499902 |
| 1 2 | 3 2 | 161 | | 0.756602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004940 |
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003744 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004119 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004588 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004502 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004806 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003989 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004168 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.003817 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007138 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004933 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004970 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007260 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004388 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006495 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005391 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006934 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.005375 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006740 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.005967 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006492 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.010023 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005428 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.008355 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.008361 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006210 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004702 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007634 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004370 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004448 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005873 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.015068 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008696 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006558 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005573 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005357 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.005501 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004828 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003832 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004074 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005929 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005002 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004900 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004511 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006265 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006146 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007103 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005273 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007416 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.011299 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005576 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006018 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.008036 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.012180 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005223 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006677 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.004752 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006087 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.007735 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004005 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.006608 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.009142 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009195 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005768 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005745 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004170 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005552 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014280 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004413 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003793 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.003917 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007948 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005573 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005370 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004117 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008797 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005844 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013389 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006234 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004899 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008416 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004476 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004782 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.003919 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004199 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004053 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013145 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005139 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005678 |
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.003845 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004169 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004377 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004789 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004388 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005987 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003982 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005515 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005370 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004117 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008797 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005844 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013389 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004899 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008416 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005273 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007416 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005929 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.003822 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004145 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005432 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.003860 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005768 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006234 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004170 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004702 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004709 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004720 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003949 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004101 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005573 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004907 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005110 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004770 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005307 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.003861 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.003913 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004761 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9064 %
Double Excitation Contribution (+/-): 0.2242 % / 0.8694 %
||T1||/||T2|| : 9.5101
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 | | 0.804475 |
| 1 2 | 3 2 | 161 | | -0.556498 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021003 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024939 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020915
*******************************************************************************
--------------------------
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 0.3620925389 9.8530391961
2 0.4351079601 11.8398898745
3 0.4855851928 13.2134452491
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.047407898793665
@@ 3 2 -459.974392477635433
@@ 3 3 -459.923915244871068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2133 %
Double Excitation Contribution : 3.7867 %
||T1||/||T2|| : 5.0406
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 | | 0.945111 |
| 1 3 | 4 2 | 184 | | 0.214290 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.072852 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.053171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3183 %
Double Excitation Contribution : 3.6817 %
||T1||/||T2|| : 5.1148
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 | | 0.602299 |
| 1 3 | 3 2 | 183 | | 0.706658 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.047119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0673 %
Double Excitation Contribution : 3.9327 %
||T1||/||T2|| : 4.9425
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 | | 0.743888 |
| 1 3 | 3 2 | 183 | | -0.619587 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046646 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.059954 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.044955 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.053939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
*******************************************************************************
--------------------------
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 0.3479755321 9.4688959002
2 0.4022321161 10.9452926525
3 0.4775285784 12.9942136188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.061524905593160
@@ 3 2 -460.007268321624906
@@ 3 3 -459.931971859289945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9425 %
Double Excitation Contribution (+/-): 0.2249 % / 0.8326 %
||T1||/||T2|| : 9.6730
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 | | 0.910321 |
| 1 3 | 2 2 | 182 | | 0.229387 |
| 1 3 | 4 2 | 184 | | 0.287078 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031148 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1311 %
Double Excitation Contribution (+/-): 0.1672 % / 0.7017 %
||T1||/||T2|| : 10.6812
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 | | -0.298109 |
| 1 3 | 2 2 | 182 | | 0.499902 |
| 1 3 | 3 2 | 183 | | 0.756602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004940 |
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003744 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004119 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004588 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004502 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004806 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003989 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005370 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004117 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008797 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005844 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013389 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004899 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008416 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005273 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007416 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004168 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.003817 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007138 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004933 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010312 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004970 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007260 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004388 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006495 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.003822 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004145 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005432 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.003860 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005391 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.011299 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005576 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006018 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.010023 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005428 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013145 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005139 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005678 |
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.003845 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.009142 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009195 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005768 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005745 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004170 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.008355 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.008361 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006210 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004702 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007634 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004370 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004448 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005873 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004899 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008416 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004169 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004377 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005002 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004900 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004789 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004388 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005987 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003982 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005515 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007103 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006934 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.005375 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004074 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.012180 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006677 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006087 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006740 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.005967 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.007735 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004005 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.006608 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014280 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003793 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007948 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005573 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.015068 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008696 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006558 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005573 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005357 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.005501 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004828 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003832 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005370 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004117 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008797 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005844 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013389 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006234 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.003919 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004511 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004199 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006265 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005273 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007416 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004053 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005768 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006234 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004170 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004702 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005573 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.008036 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006492 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005552 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005929 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005110 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004476 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004770 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004413 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005307 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.003861 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004709 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003949 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005929 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.003913 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005223 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004720 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004782 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006146 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004761 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.004752 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.003917 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004101 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005573 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9064 %
Double Excitation Contribution (+/-): 0.2242 % / 0.8694 %
||T1||/||T2|| : 9.5101
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 | | 0.804475 |
| 1 3 | 3 2 | 183 | | -0.556498 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024939 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030665 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020915
*******************************************************************************
--------------------------
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 0.5180162853 14.0959401659
2 0.5216740008 14.1954716694
3 0.5589960531 15.2110563740
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.891484152430962
@@ 4 2 -459.887826436866135
@@ 4 3 -459.850504384569604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1303 %
Double Excitation Contribution : 3.8697 %
||T1||/||T2|| : 4.9841
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 | | 0.689916 |
| 3 2 | 1 2 | 79 | | 0.689916 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058249 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048783 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048783 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3288 %
Double Excitation Contribution : 3.6712 %
||T1||/||T2|| : 5.1224
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 | | 0.690434 |
| 3 2 | 1 2 | 79 | | -0.690434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046048 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046048 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046048 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3761 %
Double Excitation Contribution : 3.6239 %
||T1||/||T2|| : 5.1570
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 | | 0.688742 |
| 3 2 | 2 2 | 80 | | -0.688747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007616 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007616 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009436 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010859 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009436 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010859 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010090 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011167 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.015387 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.031456 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008270 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.015990 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.031456 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015990 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010850 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.008665 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.018604 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008509 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019458 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018604 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019458 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.031456 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018604 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015990 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019458 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010090 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010850 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011167 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.008665 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.015386 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.031456 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.018604 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008269 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008509 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.015990 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019458 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010126 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015212 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007677 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007678 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010126 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010126 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010126 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015212 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007678 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015212 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015212 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007677 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012122 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009053 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.013823 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010810 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.007868 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012122 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008182 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011584 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013930 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017921 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008277 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018029 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013049 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019989 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011897 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.013823 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009110 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.031456 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014791 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013900 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018029 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012267 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008253 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008981 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008184 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019989 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011897 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.013823 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012122 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.010548 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009595 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.017306 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.019989 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009394 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011897 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015717 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009949 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018029 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009533 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007661 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018029 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009110 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009053 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.013823 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010810 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.007868 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012122 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008182 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014791 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013900 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018029 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012267 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011584 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013930 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009533 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007661 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018029 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018029 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013049 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015717 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008253 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008981 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.010548 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009595 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017305 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.019989 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009394 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011897 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009949 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018029 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.031456 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017921 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008277 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.007615
*******************************************************************************
--------------------------
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 0.5068517646 13.7921381043
2 0.5222293319 14.2105829948
3 0.5344890820 14.5441877664
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.902648673103329
@@ 4 2 -459.887271105861203
@@ 4 3 -459.875011355711138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0426 %
Double Excitation Contribution (+/-): 0.1794 % / 0.7780 %
||T1||/||T2|| : 10.1712
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 | | 0.698613 |
| 3 2 | 1 2 | 79 | | 0.698613 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021935 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.1903 % / 0.9474 %
||T1||/||T2|| : 9.3221
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 | | -0.699496 |
| 3 2 | 1 2 | 79 | | 0.699496 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.028046 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.028046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1920 %
Double Excitation Contribution (+/-): 0.1353 % / 0.6727 %
||T1||/||T2|| : 11.0796
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 | | 0.694563 |
| 3 2 | 2 2 | 80 | | 0.694563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003757 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003757 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005208 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005552 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005208 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005552 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004320 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004803 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.003928 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007854 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005325 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004642 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.015830 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008117 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005014 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005057 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003895 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008739 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009309 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004642 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.015830 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003895 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008739 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008117 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009309 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004320 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004803 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.003928 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007854 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005014 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005057 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005325 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005540 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003668 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005071 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003668 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003725 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005289 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004620 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003725 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005289 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007848 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004137 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005071 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006484 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007848 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005131 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004137 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005540 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004479 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006595 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004808 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007143 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005421 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003687 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004020 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006187 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004106 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.003842 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003912 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005790 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003849 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007029 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006542 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005499 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004307 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004646 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015431 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005095 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006447 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005962 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004165 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003835 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004344 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004743 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004298 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005136 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005356 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004864 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008774 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006089 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010357 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004773 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005985 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008084 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004439 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005069 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009209 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004771 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003820 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004479 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006595 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004808 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007143 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005421 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003687 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004020 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006187 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004106 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005095 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006447 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005962 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004165 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.003842 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003912 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005790 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003849 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007029 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004771 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003820 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004646 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005136 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008084 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003835 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004344 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004743 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005356 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004864 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008774 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006089 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010357 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004773 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005985 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005069 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009209 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015431 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004439 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006542 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005499 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004307 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.003596
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 : -460.4095004377149962
Iter. 1: Coupled cluster CC3 energy : -460.4197607324222190
Iter. 2: Coupled cluster CC3 energy : -460.4201264674338745
Iter. 3: Coupled cluster CC3 energy : -460.4202746490625486
Iter. 4: Coupled cluster CC3 energy : -460.4202775195557251
Iter. 5: Coupled cluster CC3 energy : -460.4202737833692254
Iter. 6: Coupled cluster CC3 energy : -460.4202741680581425
Iter. 7: Coupled cluster CC3 energy : -460.4202742401300270
Iter. 8: Coupled cluster CC3 energy : -460.4202742295101984
Iter. 9: Coupled cluster CC3 energy : -460.4202742309279870
CC3 energy converged to within 0.10D-07 is -460.420274230928
Final 2-norm of the CC vector function: 1.60925124D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.4095004377
Total CC3 energy: -460.4202742309
+--------------------------------------------+
! 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= 0.564146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5157630760 14.0346272216
2 0.5290733776 14.3968189532
3 0.5616399561 15.2830006327
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.904511154954776
@@ 1 2 -459.891200853324165
@@ 1 3 -459.858634274844349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1469 %
Double Excitation Contribution : 3.8531 %
||T1||/||T2|| : 4.9953
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 | | -0.689972 |
| 3 3 | 1 2 | 285 | | 0.689972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060389 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0129 %
Double Excitation Contribution : 5.9871 %
||T1||/||T2|| : 3.9627
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 | | 0.910154 |
| 1 1 | 4 5 | 176 | | 0.195560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056448 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.063146 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.063146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193921
Printed all double excitations greater than 0.048937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6748 %
Double Excitation Contribution : 5.3252 %
||T1||/||T2|| : 4.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.286098 |
| 2 2 | 1 2 | 239 | | 0.642777 |
| 3 3 | 1 2 | 285 | | 0.642777 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057752 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087913 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046153
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= 0.561640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515764 14.034659
2 0.529074 14.396836
3 0.561640 15.283006
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.858634083620188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1469 %
Double Excitation Contribution : 3.8531 %
||T1||/||T2|| : 4.9953
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 | | -0.689972 |
| 3 3 | 1 2 | 285 | | 0.689972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060389 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0129 %
Double Excitation Contribution : 5.9871 %
||T1||/||T2|| : 3.9627
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 | | 0.910153 |
| 1 1 | 4 5 | 176 | | 0.195560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056448 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.063146 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.063146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193921
Printed all double excitations greater than 0.048937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6748 %
Double Excitation Contribution : 5.3252 %
||T1||/||T2|| : 4.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.286099 |
| 2 2 | 1 2 | 239 | | 0.642775 |
| 3 3 | 1 2 | 285 | | 0.642775 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057752 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087913 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046153
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= 0.529074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515807 14.035833
2 0.529115 14.397964
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.891158790015027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1546 %
Double Excitation Contribution : 3.8454 %
||T1||/||T2|| : 5.0005
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 | | -0.690000 |
| 3 3 | 1 2 | 285 | | 0.690000 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060297 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0313 %
Double Excitation Contribution : 5.9687 %
||T1||/||T2|| : 3.9691
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 | | 0.910261 |
| 1 1 | 4 5 | 176 | | 0.195565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056344 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.062938 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.062938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048862
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515823 14.036267
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.904450884185223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1584 %
Double Excitation Contribution : 3.8416 %
||T1||/||T2|| : 5.0031
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 | | -0.690014 |
| 3 3 | 1 2 | 285 | | 0.690014 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060249 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039200
--------------------------
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= 0.506852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4850169384 13.1979822604
2 0.4941632148 13.4468651001
3 0.5051536412 13.7459298148
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.935257292482845
@@ 1 2 -459.926111016138861
@@ 1 3 -459.915120589764513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1006 %
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
||T1||/||T2|| : 10.4971
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 | | 0.308824 |
| 2 2 | 1 2 | 239 | | 0.627255 |
| 3 3 | 1 2 | 285 | | 0.627255 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.3054 % / 0.8338 %
||T1||/||T2|| : 9.3153
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 | | 0.450802 |
| 1 1 | 3 5 | 175 | | 0.293579 |
| 1 1 | 4 5 | 176 | | 0.244777 |
| 2 2 | 1 2 | 239 | | -0.275116 |
| 2 2 | 2 2 | 240 | | -0.465227 |
| 3 3 | 1 2 | 285 | | -0.275116 |
| 3 3 | 2 2 | 286 | | -0.465227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006048 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011152 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007587 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005211 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005344 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008741 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005348 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008537 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013674 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011619 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007828 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006179 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006051 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004376 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007899 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006574 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008537 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013674 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011619 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007828 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006179 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006051 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004376 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007899 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006574 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005242 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015356 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 |
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004324 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 |
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004324 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005242 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005052 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005749 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004613 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005052 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005052 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005052 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005749 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004613 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.004269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8356 %
Double Excitation Contribution (+/-): 0.2175 % / 0.9469 %
||T1||/||T2|| : 9.2132
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 | | 0.697929 |
| 3 3 | 1 2 | 285 | | -0.697929 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021581
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= 0.505154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485016 13.197970
2 0.494163 13.446852
3 0.505153 13.745916
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 -459.915121100377917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1006 %
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
||T1||/||T2|| : 10.4971
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 | | 0.308827 |
| 2 2 | 1 2 | 239 | | 0.627254 |
| 3 3 | 1 2 | 285 | | 0.627254 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.3054 % / 0.8338 %
||T1||/||T2|| : 9.3153
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 | | 0.450798 |
| 1 1 | 3 5 | 175 | | 0.293579 |
| 1 1 | 4 5 | 176 | | 0.244776 |
| 2 2 | 1 2 | 239 | | -0.275124 |
| 2 2 | 2 2 | 240 | | -0.465226 |
| 3 3 | 1 2 | 285 | | -0.275124 |
| 3 3 | 2 2 | 286 | | -0.465226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006048 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011152 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007587 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005211 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005344 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008741 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005348 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008537 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013674 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011619 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007828 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006179 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006051 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004376 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007899 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006573 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008537 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013674 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011619 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007828 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006179 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006051 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004376 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007899 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006573 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005242 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015357 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 |
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004325 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 |
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004325 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005242 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005052 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005749 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004613 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005052 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005052 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005052 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005749 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004613 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.004269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8356 %
Double Excitation Contribution (+/-): 0.2175 % / 0.9469 %
||T1||/||T2|| : 9.2132
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 | | 0.697929 |
| 3 3 | 1 2 | 285 | | -0.697929 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021581
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= 0.494163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485013 13.197888
2 0.494160 13.446771
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.926114463118381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1006 %
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
||T1||/||T2|| : 10.4970
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 | | 0.308844 |
| 2 2 | 1 2 | 239 | | 0.627243 |
| 3 3 | 1 2 | 285 | | 0.627243 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.3054 % / 0.8338 %
||T1||/||T2|| : 9.3154
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 | | 0.450775 |
| 1 1 | 3 5 | 175 | | 0.293574 |
| 1 1 | 4 5 | 176 | | 0.244766 |
| 2 2 | 1 2 | 239 | | -0.275171 |
| 2 2 | 2 2 | 240 | | -0.465216 |
| 3 3 | 1 2 | 285 | | -0.275171 |
| 3 3 | 2 2 | 286 | | -0.465216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006047 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011151 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007586 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005210 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005343 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008740 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005347 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008536 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013673 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011618 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007827 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006178 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006050 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004375 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007900 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006573 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008536 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013673 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011618 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007827 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006178 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006050 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004375 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007900 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006573 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005243 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015359 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 |
| 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004325 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 |
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 |
| 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004325 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005243 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005053 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005748 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004612 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005053 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 |
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005053 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005053 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005748 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004612 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.004269
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485011 13.197822
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.935263179947412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1006 %
Double Excitation Contribution (+/-): 0.3312 % / 0.5682 %
||T1||/||T2|| : 10.4970
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 | | 0.308844 |
| 2 2 | 1 2 | 239 | | 0.627243 |
| 3 3 | 1 2 | 285 | | 0.627243 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018967
*******************************************************************************
--------------------------
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= 0.485585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3595115188 9.7828060653
2 0.4333470267 11.7919724402
3 0.4829308647 13.1412173050
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.060762712153291
@@ 2 2 -459.986927204210701
@@ 2 3 -459.937343366271193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3476 %
Double Excitation Contribution : 4.6524 %
||T1||/||T2|| : 4.5270
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 | | 0.940881 |
| 1 2 | 4 2 | 162 | | 0.213517 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084348 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7218 %
Double Excitation Contribution : 4.2782 %
||T1||/||T2|| : 4.7302
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 | | 0.603023 |
| 1 2 | 3 2 | 161 | | 0.703939 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053173 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.044037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2219 %
Double Excitation Contribution : 4.7781 %
||T1||/||T2|| : 4.4642
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 | | 0.740058 |
| 1 2 | 3 2 | 161 | | -0.617371 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.055734 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061141 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051618 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.067859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043718
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= 0.482931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359513 9.782834
2 0.433349 11.792037
3 0.482932 13.141259
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 -459.937341821272867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3476 %
Double Excitation Contribution : 4.6524 %
||T1||/||T2|| : 4.5270
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 | | 0.940882 |
| 1 2 | 4 2 | 162 | | 0.213515 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084348 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7218 %
Double Excitation Contribution : 4.2782 %
||T1||/||T2|| : 4.7302
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 | | 0.603029 |
| 1 2 | 3 2 | 161 | | 0.703936 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053173 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.044038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2219 %
Double Excitation Contribution : 4.7781 %
||T1||/||T2|| : 4.4642
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 | | 0.740051 |
| 1 2 | 3 2 | 161 | | -0.617379 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.055734 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061142 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051618 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.067858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043718
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= 0.433349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359569 9.784373
2 0.433411 11.793715
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 -459.986863162578118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3665 %
Double Excitation Contribution : 4.6335 %
||T1||/||T2|| : 4.5367
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 | | 0.940999 |
| 1 2 | 4 2 | 162 | | 0.213471 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084059 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7326 %
Double Excitation Contribution : 4.2674 %
||T1||/||T2|| : 4.7364
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 | | 0.603089 |
| 1 2 | 3 2 | 161 | | 0.703972 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053049 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.043919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359649 9.786556
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.060624900370044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3917 %
Double Excitation Contribution : 4.6083 %
||T1||/||T2|| : 4.5497
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 | | 0.941145 |
| 1 2 | 4 2 | 162 | | 0.213443 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.083677 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042934
*******************************************************************************
--------------------------
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= 0.477529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3461635283 9.4195887681
2 0.4013461068 10.9211831126
3 0.4754363836 12.9372821022
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.074110702624409
@@ 2 2 -460.018928124153319
@@ 2 3 -459.944837847304484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
||T1||/||T2|| : 8.6714
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 | | 0.911779 |
| 1 2 | 2 2 | 160 | | 0.225290 |
| 1 2 | 4 2 | 162 | | 0.284482 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036413 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024576 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
||T1||/||T2|| : 9.8357
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 | | -0.289175 |
| 1 2 | 2 2 | 160 | | 0.505144 |
| 1 2 | 3 2 | 161 | | 0.755627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004515 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005124 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004964 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005023 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004220 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007691 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004558 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006687 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005673 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004611 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008309 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006291 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007419 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006559 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004050 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008082 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012144 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005957 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009935 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009855 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007061 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005281 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008255 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004708 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004553 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006073 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017069 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009394 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006951 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005750 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005518 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006305 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005461 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004132 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004328 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006738 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005500 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005356 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004884 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006642 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006679 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007666 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007665 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012911 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006333 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006270 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009824 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014562 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006222 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007988 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005129 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006555 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008899 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004534 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007208 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010040 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009914 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006263 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006011 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004378 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006713 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016715 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004952 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004140 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004251 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008563 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005750 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005627 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004413 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009532 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006247 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014346 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006669 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005491 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009249 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004933 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005313 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004298 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004532 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004266 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015217 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005736 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006118 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004413 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004599 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005232 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004754 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006517 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004393 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005910 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005627 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004413 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009532 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006247 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014346 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005491 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009249 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007665 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006738 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004341 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004666 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005882 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004053 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004050 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006263 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006669 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004378 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005281 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005245 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005275 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004186 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004357 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005750 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005104 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005730 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005331 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005740 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004049 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004355 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005204 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6454 %
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
||T1||/||T2|| : 8.5338
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 | | 0.802785 |
| 1 2 | 3 2 | 161 | | -0.556941 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025686 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029701 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
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= 0.475436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346162 9.419544
2 0.401346 10.921179
3 0.475435 12.937246
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 -459.944839163038353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
||T1||/||T2|| : 8.6713
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 | | 0.911784 |
| 1 2 | 2 2 | 160 | | 0.225281 |
| 1 2 | 4 2 | 162 | | 0.284479 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036413 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024576 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
||T1||/||T2|| : 9.8357
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 | | -0.289158 |
| 1 2 | 2 2 | 160 | | 0.505150 |
| 1 2 | 3 2 | 161 | | 0.755628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004515 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005124 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004964 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005023 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004220 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007692 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004558 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006687 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005672 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004611 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008309 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006291 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007419 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006559 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004050 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008082 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012144 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005957 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009935 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009855 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007061 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005281 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008255 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004708 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004553 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006073 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017069 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009394 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006951 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005750 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005518 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006305 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005461 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004132 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004328 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006738 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005500 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005356 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004884 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006642 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006679 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007666 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007665 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012911 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006333 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006269 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009823 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014561 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006222 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007988 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005129 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006555 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008899 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004534 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007208 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010040 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009914 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006263 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006011 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004378 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006713 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016715 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004952 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004140 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004251 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008563 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005750 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005626 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004413 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009532 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006247 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014346 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006669 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005491 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009249 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004933 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005314 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004298 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004532 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004266 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015217 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005736 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006118 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004413 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004599 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005232 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004754 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006517 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004393 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005910 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005626 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004413 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009532 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006247 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014346 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005491 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009249 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007665 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006738 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004341 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004666 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005882 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004053 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004050 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006263 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006669 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004378 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005281 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005245 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005275 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004186 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004357 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005750 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005104 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005729 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005331 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005740 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004049 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004354 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005204 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6454 %
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
||T1||/||T2|| : 8.5338
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 | | 0.802782 |
| 1 2 | 3 2 | 161 | | -0.556945 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025686 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029701 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
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= 0.401346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346232 9.421443
2 0.401416 10.923080
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.018858413337398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6954 %
Double Excitation Contribution (+/-): 0.2881 % / 1.0165 %
||T1||/||T2|| : 8.6979
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 | | 0.911862 |
| 1 2 | 2 2 | 160 | | 0.225247 |
| 1 2 | 4 2 | 162 | | 0.284423 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036227 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024389 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9809 %
Double Excitation Contribution (+/-): 0.2011 % / 0.8180 %
||T1||/||T2|| : 9.8550
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 | | -0.289113 |
| 1 2 | 2 2 | 160 | | 0.505195 |
| 1 2 | 3 2 | 161 | | 0.755647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005469 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004504 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005117 |
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004956 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005019 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004293 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004217 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007681 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005259 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011042 |
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005475 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008013 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004557 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006685 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005661 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004575 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008266 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006265 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007403 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006550 |
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004044 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008041 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012091 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005949 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009882 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009809 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007038 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005272 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008242 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004701 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004552 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006071 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017026 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009380 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006946 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005748 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005516 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006280 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005446 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004129 |
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004322 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006718 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005487 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005347 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004876 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006632 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006665 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007652 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007663 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012835 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006306 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006259 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009747 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014468 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006187 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007947 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005116 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006543 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008869 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004520 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007198 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010018 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009903 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006254 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006008 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004376 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006686 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016655 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004940 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004133 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004244 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008552 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005748 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005613 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004408 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009519 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006238 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014327 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006664 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005481 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009234 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004913 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005303 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004289 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004523 |
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004262 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015170 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005725 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006113 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004405 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004593 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005221 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004745 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006505 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004385 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005903 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005613 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004408 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009519 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006238 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014327 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005481 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009234 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007663 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006718 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004326 |
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004656 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005873 |
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004050 |
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004044 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006254 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006664 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004376 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005272 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005231 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005265 |
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004181 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004351 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005748 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005101 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005712 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005323 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005732 |
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004046 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004341 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005196 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.004038
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346282 9.422809
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.073992355369171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7005 %
Double Excitation Contribution (+/-): 0.2867 % / 1.0127 %
||T1||/||T2|| : 8.7151
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 | | 0.911914 |
| 1 2 | 2 2 | 160 | | 0.225219 |
| 1 2 | 4 2 | 162 | | 0.284385 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036115 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024281 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022799
*******************************************************************************
--------------------------
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= 0.485585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3595115188 9.7828060653
2 0.4333470267 11.7919724402
3 0.4829308647 13.1412173050
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.060762712153860
@@ 3 2 -459.986927204211099
@@ 3 3 -459.937343366272216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3476 %
Double Excitation Contribution : 4.6524 %
||T1||/||T2|| : 4.5270
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 | | 0.940881 |
| 1 3 | 4 2 | 184 | | 0.213517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084348 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7218 %
Double Excitation Contribution : 4.2782 %
||T1||/||T2|| : 4.7302
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 | | 0.603023 |
| 1 3 | 3 2 | 183 | | 0.703939 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.044037 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2219 %
Double Excitation Contribution : 4.7781 %
||T1||/||T2|| : 4.4642
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 | | 0.740058 |
| 1 3 | 3 2 | 183 | | -0.617371 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.055734 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.067859 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051618 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043718
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= 0.482931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359513 9.782834
2 0.433349 11.792037
3 0.482932 13.141259
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 -459.937341821273378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3476 %
Double Excitation Contribution : 4.6524 %
||T1||/||T2|| : 4.5270
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 | | 0.940882 |
| 1 3 | 4 2 | 184 | | 0.213515 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084348 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7218 %
Double Excitation Contribution : 4.2782 %
||T1||/||T2|| : 4.7302
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 | | 0.603029 |
| 1 3 | 3 2 | 183 | | 0.703936 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.044038 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2219 %
Double Excitation Contribution : 4.7781 %
||T1||/||T2|| : 4.4642
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 | | 0.740051 |
| 1 3 | 3 2 | 183 | | -0.617379 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.055734 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.067858 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051618 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043718
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= 0.433349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359569 9.784373
2 0.433411 11.793715
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 -459.986863162578516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3665 %
Double Excitation Contribution : 4.6335 %
||T1||/||T2|| : 4.5367
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 | | 0.940999 |
| 1 3 | 4 2 | 184 | | 0.213471 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084059 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7326 %
Double Excitation Contribution : 4.2674 %
||T1||/||T2|| : 4.7364
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 | | 0.603089 |
| 1 3 | 3 2 | 183 | | 0.703972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.043919 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359649 9.786556
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.060624900370669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3917 %
Double Excitation Contribution : 4.6083 %
||T1||/||T2|| : 4.5497
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 | | 0.941145 |
| 1 3 | 4 2 | 184 | | 0.213443 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.083677 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042934
*******************************************************************************
--------------------------
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= 0.477529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3461635283 9.4195887681
2 0.4013461068 10.9211831126
3 0.4754363836 12.9372821022
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.074110702624864
@@ 3 2 -460.018928124153945
@@ 3 3 -459.944837847305280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
||T1||/||T2|| : 8.6714
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 | | 0.911779 |
| 1 3 | 2 2 | 182 | | 0.225290 |
| 1 3 | 4 2 | 184 | | 0.284482 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036413 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030784 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
||T1||/||T2|| : 9.8357
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 | | -0.289175 |
| 1 3 | 2 2 | 182 | | 0.505144 |
| 1 3 | 3 2 | 183 | | 0.755627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004515 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005124 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004964 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005023 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005627 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004413 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009532 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006247 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014346 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005491 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009249 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007665 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004220 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007691 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004558 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006687 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004341 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004666 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005882 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004053 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005673 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012911 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006333 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006270 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012144 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005957 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015217 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005736 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006118 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010040 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009914 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006263 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006011 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004378 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009935 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009855 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007061 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005281 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008255 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004708 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004553 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006073 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005491 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009249 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004413 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004599 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005500 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005356 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005232 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004754 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006517 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004393 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005910 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007666 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004611 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008309 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006291 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004328 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014562 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007988 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006555 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007419 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006559 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004050 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008899 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004534 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007208 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016715 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004140 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008563 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005750 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017069 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009394 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006951 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005750 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005518 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006305 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005461 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004132 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005627 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004413 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009532 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006247 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014346 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006669 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004298 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004884 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004532 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006642 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007665 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004266 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004050 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006263 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006669 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004378 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005281 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005750 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009824 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008082 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006713 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006738 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005730 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004933 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005331 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004952 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005740 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004049 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005245 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004186 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006738 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004355 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006222 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005275 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005313 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006679 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005204 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005129 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004251 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004357 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005750 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6454 %
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
||T1||/||T2|| : 8.5338
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 | | 0.802785 |
| 1 3 | 3 2 | 183 | | -0.556941 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029701 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035325 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
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= 0.475436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346162 9.419544
2 0.401346 10.921179
3 0.475435 12.937246
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 -459.944839163039148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2902 % / 1.0222 %
||T1||/||T2|| : 8.6713
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 | | 0.911784 |
| 1 3 | 2 2 | 182 | | 0.225281 |
| 1 3 | 4 2 | 184 | | 0.284479 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036413 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030784 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.2022 % / 0.8209 %
||T1||/||T2|| : 9.8357
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 | | -0.289158 |
| 1 3 | 2 2 | 182 | | 0.505150 |
| 1 3 | 3 2 | 183 | | 0.755628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004515 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005124 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004964 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005023 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005626 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004413 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009532 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006247 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014346 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005491 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009249 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007665 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004220 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007692 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005269 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011059 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005482 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008026 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004558 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006687 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004341 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004666 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005882 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004053 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005672 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012911 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006333 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006269 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012144 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005957 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015217 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005736 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006118 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010040 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009914 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006263 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006011 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004378 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009935 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009855 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007061 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005281 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008255 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004708 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004553 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006073 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005491 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009249 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004413 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004599 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005500 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005356 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005232 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004754 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006517 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004393 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005910 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007666 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004611 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008309 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006291 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004328 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014561 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007988 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006555 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007419 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006559 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004050 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008899 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004534 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007208 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016715 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004140 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008563 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005750 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017069 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009394 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006951 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005750 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005518 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006305 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005461 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004132 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005626 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004413 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009532 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006247 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014346 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006669 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004298 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004884 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004532 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006642 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007665 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004266 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004050 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006263 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006669 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004378 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005281 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005750 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009823 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008082 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006713 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006738 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005729 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004933 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005331 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004952 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005740 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004049 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005245 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004186 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006738 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004354 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006222 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005275 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005314 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006679 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005204 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005129 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004251 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004357 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005750 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6454 %
Double Excitation Contribution (+/-): 0.2877 % / 1.0668 %
||T1||/||T2|| : 8.5338
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 | | 0.802782 |
| 1 3 | 3 2 | 183 | | -0.556945 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029701 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035325 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
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= 0.401346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346232 9.421443
2 0.401416 10.923080
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.018858413338080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6954 %
Double Excitation Contribution (+/-): 0.2881 % / 1.0165 %
||T1||/||T2|| : 8.6979
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 | | 0.911862 |
| 1 3 | 2 2 | 182 | | 0.225247 |
| 1 3 | 4 2 | 184 | | 0.284423 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036227 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030583 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9809 %
Double Excitation Contribution (+/-): 0.2011 % / 0.8180 %
||T1||/||T2|| : 9.8550
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 | | -0.289113 |
| 1 3 | 2 2 | 182 | | 0.505195 |
| 1 3 | 3 2 | 183 | | 0.755647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005469 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004504 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005117 |
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004956 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005019 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004293 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005613 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004408 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009519 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006238 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014327 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005481 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009234 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007663 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004217 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007681 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005259 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011042 |
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005475 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008013 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004557 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006685 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004326 |
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004656 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005873 |
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004050 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005661 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012835 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006306 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006259 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012091 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005949 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015170 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005725 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006113 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010018 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009903 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006254 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006008 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004376 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009882 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009809 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007038 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005272 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008242 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004701 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004552 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006071 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005481 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009234 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004405 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004593 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005487 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005347 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005221 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004745 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006505 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004385 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005903 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007652 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004575 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008266 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006265 |
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004322 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014468 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007947 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006543 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007403 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006550 |
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004044 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008869 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004520 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007198 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016655 |
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004133 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008552 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005748 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017026 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009380 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006946 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005748 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005516 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006280 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005446 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004129 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005613 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004408 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009519 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006238 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014327 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006664 |
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004289 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004876 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004523 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006632 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007663 |
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004262 |
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004044 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006254 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006664 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004376 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005272 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005748 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009747 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008041 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006686 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006718 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005712 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004913 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005323 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004940 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005732 |
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004046 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005231 |
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004181 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006718 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004341 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006187 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005265 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005303 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006665 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005196 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005116 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004244 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004351 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005748 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.004038
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346282 9.422809
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.073992355369683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7005 %
Double Excitation Contribution (+/-): 0.2867 % / 1.0127 %
||T1||/||T2|| : 8.7151
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 | | 0.911914 |
| 1 3 | 2 2 | 182 | | 0.225219 |
| 1 3 | 4 2 | 184 | | 0.284385 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036115 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030465 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022799
*******************************************************************************
--------------------------
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= 0.558996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5157693102 14.0347968646
2 0.5194649429 14.1353601436
3 0.5579854220 15.1835557024
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.904504920691409
@@ 4 2 -459.900809288074640
@@ 4 3 -459.862288808898086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3570 %
Double Excitation Contribution : 4.6430 %
||T1||/||T2|| : 4.5319
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 | | 0.687132 |
| 3 2 | 1 2 | 79 | | 0.687132 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063920 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056326 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056326 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5299 %
Double Excitation Contribution : 4.4701 %
||T1||/||T2|| : 4.6229
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 | | 0.687563 |
| 3 2 | 1 2 | 79 | | -0.687563 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053729 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053729 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053729 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8738 %
Double Excitation Contribution : 4.1262 %
||T1||/||T2|| : 4.8203
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 | | 0.687044 |
| 3 2 | 2 2 | 80 | | -0.687049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009817 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011110 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009817 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011110 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010932 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012337 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.016400 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033632 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008738 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016565 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033632 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016565 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012212 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009751 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.020396 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009054 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020246 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.020396 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020246 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033632 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.020396 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016565 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020246 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010932 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012212 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012337 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009751 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.016400 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033632 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.020396 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008738 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009054 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016565 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020246 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008343 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011581 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016327 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008207 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008207 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008343 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008343 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011581 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011581 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008343 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011581 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016327 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008207 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016327 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016327 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008207 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012541 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010204 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.015265 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011682 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008495 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012541 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008576 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.008451 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012739 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015140 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019765 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011263 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008622 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018646 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013689 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021427 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012399 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.015265 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009012 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035448 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016150 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014722 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018646 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012703 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008717 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009377 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008570 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021427 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012399 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.015265 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012541 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.011555 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010483 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018601 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021427 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009822 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012399 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018823 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010848 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018646 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010499 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018646 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009012 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010204 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.015265 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011682 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008495 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012541 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008576 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016150 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014722 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018646 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012703 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.008451 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012739 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015139 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010499 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018646 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018646 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013689 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018823 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008717 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009377 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.011555 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010483 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018601 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021427 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009822 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012399 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010848 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018646 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035448 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019765 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011263 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008622 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.008125
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= 0.557985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515770 14.034819
2 0.519466 14.135377
3 0.557986 15.183578
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 -459.862287977255562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3570 %
Double Excitation Contribution : 4.6430 %
||T1||/||T2|| : 4.5319
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 | | 0.687132 |
| 3 2 | 1 2 | 79 | | 0.687132 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063920 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056326 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056326 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5299 %
Double Excitation Contribution : 4.4701 %
||T1||/||T2|| : 4.6229
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 | | 0.687563 |
| 3 2 | 1 2 | 79 | | -0.687563 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053729 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053729 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053729 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8738 %
Double Excitation Contribution : 4.1262 %
||T1||/||T2|| : 4.8203
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 | | 0.687044 |
| 3 2 | 2 2 | 80 | | -0.687049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009817 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011110 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009817 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011110 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010932 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012337 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.016400 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033632 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008738 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016565 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033632 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016565 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012212 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009751 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.020396 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009054 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020246 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.020396 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020246 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033632 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.020396 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016565 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020246 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010932 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012212 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012337 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009751 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.016400 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033632 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.020396 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008738 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009054 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016565 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020246 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008343 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011581 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016327 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008207 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008207 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008343 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008343 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011581 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011581 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008343 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011581 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016327 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008207 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016327 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016327 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008207 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012541 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010204 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.015265 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011682 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008495 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012541 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008576 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.008451 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012739 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015140 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019765 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011263 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008622 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018646 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013689 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021427 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012399 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.015265 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009012 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035448 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016150 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014722 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018646 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012703 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008717 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009377 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008570 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021427 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012399 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.015265 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012541 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.011555 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010483 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018601 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021427 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009822 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012399 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018823 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010848 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018646 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010499 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018646 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009012 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010204 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.015265 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011682 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008495 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012541 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008576 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016150 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014722 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018646 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012703 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.008451 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012739 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015139 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010499 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018646 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018646 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013689 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018823 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008717 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009377 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.011555 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010483 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018601 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021427 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009822 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012399 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010848 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018646 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035448 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019765 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011263 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008622 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.008125
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= 0.519466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515818 14.036115
2 0.519506 14.136469
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.900768525794831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
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 | | 0.687176 |
| 3 2 | 1 2 | 79 | | 0.687176 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063820 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056206 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056206 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5417 %
Double Excitation Contribution : 4.4583 %
||T1||/||T2|| : 4.6293
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 | | 0.687606 |
| 3 2 | 1 2 | 79 | | -0.687606 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053605 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053605 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053605 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042229
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515821 14.036192
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 -459.904453641093369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3691 %
Double Excitation Contribution : 4.6309 %
||T1||/||T2|| : 4.5381
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 | | 0.687176 |
| 3 2 | 1 2 | 79 | | 0.687176 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063820 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056206 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056206 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043039
*******************************************************************************
--------------------------
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= 0.534489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5051282606 13.7452391749
2 0.5203935849 14.1606297798
3 0.5342336147 14.5372361480
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.915145970313233
@@ 4 2 -459.899880646001293
@@ 4 3 -459.886040616207083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.2179 % / 0.9487 %
||T1||/||T2|| : 9.2045
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 | | 0.697921 |
| 3 2 | 1 2 | 79 | | 0.697921 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025826 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6178 %
Double Excitation Contribution (+/-): 0.2358 % / 1.1464 %
||T1||/||T2|| : 8.4468
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 | | -0.698639 |
| 3 2 | 1 2 | 79 | | 0.698639 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031123 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0720 %
Double Excitation Contribution (+/-): 0.1589 % / 0.7691 %
||T1||/||T2|| : 10.3324
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 | | 0.694291 |
| 3 2 | 2 2 | 80 | | 0.694291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005372 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005680 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005372 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005680 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004598 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005217 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004143 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008401 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005520 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004921 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016944 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008430 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005586 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005415 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004223 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009623 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009674 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004921 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016944 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004223 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009623 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008430 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009674 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004598 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005217 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004143 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008401 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005586 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005415 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005520 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005795 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003877 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005352 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003877 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004435 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006127 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005531 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004435 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006127 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008484 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004320 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005352 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007149 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008484 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005487 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004320 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005795 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005046 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007626 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.005434 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007926 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005837 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004023 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004332 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006419 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004296 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.004285 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004400 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006344 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004269 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007627 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007275 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005778 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004477 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004905 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017529 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005640 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006890 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006205 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004355 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004100 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004582 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004938 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004489 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006240 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005863 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005307 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009435 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006518 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011186 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005000 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006271 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009488 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004902 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005472 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009547 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005190 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003906 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005046 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007626 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.005434 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007926 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005837 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004023 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004332 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006419 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004296 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005640 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006890 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006205 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004355 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.004285 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004400 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006344 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004269 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007627 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005190 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003906 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004905 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006240 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009488 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004100 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004582 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004938 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005863 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005307 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009435 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006518 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011186 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005000 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006271 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005472 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009547 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017529 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004902 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007275 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005778 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004477 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003853
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= 0.534234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505128 13.745237
2 0.520393 14.160627
3 0.534234 14.537237
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 -459.886040576746780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.2179 % / 0.9487 %
||T1||/||T2|| : 9.2045
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 | | 0.697921 |
| 3 2 | 1 2 | 79 | | 0.697921 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025826 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6178 %
Double Excitation Contribution (+/-): 0.2358 % / 1.1464 %
||T1||/||T2|| : 8.4468
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 | | -0.698639 |
| 3 2 | 1 2 | 79 | | 0.698639 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031123 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0720 %
Double Excitation Contribution (+/-): 0.1589 % / 0.7691 %
||T1||/||T2|| : 10.3324
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 | | 0.694291 |
| 3 2 | 2 2 | 80 | | 0.694291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005372 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005680 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005372 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005680 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004598 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005217 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004143 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008401 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005520 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004921 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016944 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008430 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005586 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005415 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004223 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009623 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009674 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004921 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016944 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004223 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009623 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008430 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009674 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004598 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005217 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004143 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008401 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005586 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005415 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005520 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005795 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003877 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005352 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003877 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004435 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006127 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005531 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004435 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006127 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008484 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004320 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005352 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007149 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008484 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005487 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004320 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005795 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005046 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007626 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.005434 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007926 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005837 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004023 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004332 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006419 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004296 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.004285 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004400 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006344 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004269 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007627 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007275 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005778 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004477 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004905 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017529 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005640 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006890 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006205 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004355 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004100 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004582 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004938 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004489 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006240 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005863 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005307 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009435 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006518 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011186 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005000 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006271 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009488 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004902 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005472 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009547 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005190 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003906 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005046 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007626 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.005434 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007926 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005837 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004023 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004332 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006419 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004296 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005640 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006890 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006205 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004355 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.004285 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004400 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006344 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004269 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007627 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005190 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003906 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004905 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006240 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009488 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004100 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004582 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004938 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005863 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005307 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009435 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006518 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011186 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005000 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006271 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005472 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009547 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017529 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004902 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007275 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005778 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004477 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003853
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= 0.520393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505140 13.745570
2 0.520410 14.161071
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.899864437020426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8344 %
Double Excitation Contribution (+/-): 0.2177 % / 0.9479 %
||T1||/||T2|| : 9.2084
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 | | 0.697925 |
| 3 2 | 1 2 | 79 | | 0.697925 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025804 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6191 %
Double Excitation Contribution (+/-): 0.2355 % / 1.1454 %
||T1||/||T2|| : 8.4509
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 | | -0.698644 |
| 3 2 | 1 2 | 79 | | 0.698644 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031108 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023502
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505136 13.745444
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.915138447938091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8344 %
Double Excitation Contribution (+/-): 0.2177 % / 0.9479 %
||T1||/||T2|| : 9.2084
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 | | 0.697925 |
| 3 2 | 1 2 | 79 | | 0.697925 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025804 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0382895696
Total MP2 energy: -460.3948087349
Total CC2 energy: -460.3959386783
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5210152 | 14.17755 | 114349.622 | 97.60 |
| ^1A1 | 2 | 0.5357605 | 14.57878 | 117585.836 | 96.46 |
| ^1A1 | 3 | 0.5672454 | 15.43553 | 124495.970 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4873984 | 13.26279 | 106971.589 | 99.40 |
| ^3A1 | 2 | 0.4987254 | 13.57101 | 109457.574 | 99.29 |
| ^3A1 | 3 | 0.5089192 | 13.84840 | 111694.863 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3628094 | 9.87255 | 79627.469 | 96.85 |
| ^1B1 | 2 | 0.4388426 | 11.94151 | 96314.820 | 97.32 |
| ^1B1 | 3 | 0.4879952 | 13.27902 | 107102.565 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3490280 | 9.49754 | 76602.800 | 99.08 |
| ^3B1 | 2 | 0.4050543 | 11.02209 | 88899.150 | 99.32 |
| ^3B1 | 3 | 0.4795021 | 13.04791 | 105238.537 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3628094 | 9.87255 | 79627.469 | 96.85 |
| ^1B2 | 2 | 0.4388426 | 11.94151 | 96314.820 | 97.32 |
| ^1B2 | 3 | 0.4879952 | 13.27902 | 107102.565 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3490280 | 9.49754 | 76602.800 | 99.08 |
| ^3B2 | 2 | 0.4050543 | 11.02209 | 88899.150 | 99.32 |
| ^3B2 | 3 | 0.4795021 | 13.04791 | 105238.537 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5210154 | 14.17755 | 114349.658 | 97.09 |
| ^1A2 | 2 | 0.5246739 | 14.27710 | 115152.601 | 97.24 |
| ^1A2 | 3 | 0.5650037 | 15.37453 | 124003.987 | 97.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5089191 | 13.84839 | 111694.839 | 99.22 |
| ^3A2 | 2 | 0.5258224 | 14.30836 | 115404.679 | 99.11 |
| ^3A2 | 3 | 0.5386820 | 14.65828 | 118227.041 | 99.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8749234579
2 ^1A1 -459.8601781841
3 ^1A1 -459.8286932979
1 ^3A1 -459.9085402525
2 ^3A1 -459.8972132691
3 ^3A1 -459.8870194318
1 ^1B1 -460.0331292301
2 ^1B1 -459.9570960667
3 ^1B1 -459.9079434799
1 ^3B1 -460.0469106379
2 ^3B1 -459.9908843431
3 ^3B1 -459.9164366187
1 ^1B2 -460.0331292301
2 ^1B2 -459.9570960667
3 ^1B2 -459.9079434799
1 ^3B2 -460.0469106379
2 ^3B2 -459.9908843431
3 ^3B2 -459.9164366187
1 ^1A2 -459.8749232969
2 ^1A2 -459.8712648163
3 ^1A2 -459.8309349363
1 ^3A2 -459.8870195427
2 ^3A2 -459.8701162651
3 ^3A2 -459.8572566391
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.3959386783
Total CCSD energy: -460.4095004377
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5180160 | 14.09593 | 113691.379 | 96.76 |
| ^1A1 | 2 | 0.5320481 | 14.47777 | 116771.062 | 95.30 |
| ^1A1 | 3 | 0.5641463 | 15.35120 | 123815.796 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4858483 | 13.22060 | 106631.369 | 99.25 |
| ^3A1 | 2 | 0.4951611 | 13.47402 | 108675.297 | 99.07 |
| ^3A1 | 3 | 0.5068525 | 13.79216 | 111241.254 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3620925 | 9.85304 | 79470.126 | 96.21 |
| ^1B1 | 2 | 0.4351080 | 11.83989 | 95495.158 | 96.32 |
| ^1B1 | 3 | 0.4855852 | 13.21345 | 106573.630 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3479755 | 9.46890 | 76371.801 | 98.94 |
| ^3B1 | 2 | 0.4022321 | 10.94529 | 88279.745 | 99.13 |
| ^3B1 | 3 | 0.4775286 | 12.99421 | 104805.408 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3620925 | 9.85304 | 79470.126 | 96.21 |
| ^1B2 | 2 | 0.4351080 | 11.83989 | 95495.158 | 96.32 |
| ^1B2 | 3 | 0.4855852 | 13.21345 | 106573.630 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3479755 | 9.46890 | 76371.801 | 98.94 |
| ^3B2 | 2 | 0.4022321 | 10.94529 | 88279.745 | 99.13 |
| ^3B2 | 3 | 0.4775286 | 12.99421 | 104805.408 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5180163 | 14.09594 | 113691.432 | 96.13 |
| ^1A2 | 2 | 0.5216740 | 14.19547 | 114494.208 | 96.33 |
| ^1A2 | 3 | 0.5589961 | 15.21106 | 122685.452 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5068518 | 13.79214 | 111241.103 | 99.04 |
| ^3A2 | 2 | 0.5222293 | 14.21058 | 114616.089 | 98.86 |
| ^3A2 | 3 | 0.5344891 | 14.54419 | 117306.793 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8914843962
2 ^1A1 -459.8774523267
3 ^1A1 -459.8453541579
1 ^3A1 -459.9236521685
2 ^3A1 -459.9143393479
3 ^3A1 -459.9026479837
1 ^1B1 -460.0474078988
2 ^1B1 -459.9743924776
3 ^1B1 -459.9239152449
1 ^3B1 -460.0615249056
2 ^3B1 -460.0072683216
3 ^3B1 -459.9319718593
1 ^1B2 -460.0474078988
2 ^1B2 -459.9743924776
3 ^1B2 -459.9239152449
1 ^3B2 -460.0615249056
2 ^3B2 -460.0072683216
3 ^3B2 -459.9319718593
1 ^1A2 -459.8914841524
2 ^1A2 -459.8878264369
3 ^1A2 -459.8505043846
1 ^3A2 -459.9026486731
2 ^3A2 -459.8872711059
3 ^3A2 -459.8750113557
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.4095004377
Total CC3 energy: -460.4202742309
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5158233 | 14.03627 | 113210.138 | 96.16 |
| ^1A1 | 2 | 0.5291154 | 14.39796 | 116127.415 | 94.03 |
| ^1A1 | 3 | 0.5616401 | 15.28301 | 123265.763 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4850111 | 13.19782 | 106447.621 | 99.10 |
| ^3A1 | 2 | 0.4941598 | 13.44677 | 108455.532 | 98.86 |
| ^3A1 | 3 | 0.5051531 | 13.74592 | 110868.296 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3596493 | 9.78656 | 78933.904 | 95.39 |
| ^1B1 | 2 | 0.4334111 | 11.79372 | 95122.734 | 95.73 |
| ^1B1 | 3 | 0.4829324 | 13.14126 | 105991.412 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3462819 | 9.42281 | 76000.086 | 98.70 |
| ^3B1 | 2 | 0.4014158 | 10.92308 | 88100.588 | 98.98 |
| ^3B1 | 3 | 0.4754351 | 12.93725 | 104345.935 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3596493 | 9.78656 | 78933.904 | 95.39 |
| ^1B2 | 2 | 0.4334111 | 11.79372 | 95122.734 | 95.73 |
| ^1B2 | 3 | 0.4829324 | 13.14126 | 105991.412 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3462819 | 9.42281 | 76000.086 | 98.70 |
| ^3B2 | 2 | 0.4014158 | 10.92308 | 88100.588 | 98.98 |
| ^3B2 | 3 | 0.4754351 | 12.93725 | 104345.935 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5158206 | 14.03619 | 113209.533 | 95.37 |
| ^1A2 | 2 | 0.5195057 | 14.13647 | 114018.322 | 95.54 |
| ^1A2 | 3 | 0.5579863 | 15.18358 | 122463.826 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5051358 | 13.74544 | 110864.489 | 98.83 |
| ^3A2 | 2 | 0.5204098 | 14.16107 | 114216.747 | 98.62 |
| ^3A2 | 3 | 0.5342337 | 14.53724 | 117250.733 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9044508842
2 ^1A1 -459.8911587900
3 ^1A1 -459.8586340836
1 ^3A1 -459.9352631799
2 ^3A1 -459.9261144631
3 ^3A1 -459.9151211004
1 ^1B1 -460.0606249004
2 ^1B1 -459.9868631626
3 ^1B1 -459.9373418213
1 ^3B1 -460.0739923554
2 ^3B1 -460.0188584133
3 ^3B1 -459.9448391630
1 ^1B2 -460.0606249004
2 ^1B2 -459.9868631626
3 ^1B2 -459.9373418213
1 ^3B2 -460.0739923554
2 ^3B2 -460.0188584133
3 ^3B2 -459.9448391630
1 ^1A2 -459.9044536411
2 ^1A2 -459.9007685258
3 ^1A2 -459.8622879773
1 ^3A2 -459.9151384479
2 ^3A2 -459.8998644370
3 ^3A2 -459.8860405767
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 49764.930 38000.594
Date and time (Linux) : Thu Jan 23 05:43:25 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 49 minutes 29 seconds
Total wall time used in DALTON: 10 hours 33 minutes 22 seconds
Date and time (Linux) : Thu Jan 23 05:43:25 2020
Host name : nazare092.cluster
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