loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

11607 lines
601 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 19:10:33 2020
Host name : nazare092.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.05882790 Isotope 1
1 : 0.00000000 0.00000000 -2.04117210 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0411720977
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.209724 0.000000 1.000000 0.000000
IC 1.209724 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 417763.88 MHz ( 13.935103 cm-1)
@ Nuclear repulsion energy : 8.095238095238 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.04109776 -2.64620638 -8.82679437
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 2.07 seconds
Total CPU time used in HERMIT: 2.41 seconds
Total wall time used in HERMIT: 0.62 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
-0.270325 -0.222224 -0.090080 -0.017594
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 19:10:34 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 0.82 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -459.961000269 1.77D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003065
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.082002797 3.56D-01 -1.21D-01 5 2 2 0
Virial theorem: -V/T = 1.998256
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.089855109 9.62D-02 -7.85D-03 5 2 2 0
Virial theorem: -V/T = 1.999518
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.090692011 2.50D-02 -8.37D-04 5 2 2 0
Virial theorem: -V/T = 1.999199
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.090785261 4.50D-03 -9.32D-05 5 2 2 0
Virial theorem: -V/T = 1.999228
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.090788526 8.44D-04 -3.26D-06 5 2 2 0
Virial theorem: -V/T = 1.999231
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.090788643 2.24D-04 -1.17D-07 5 2 2 0
Virial theorem: -V/T = 1.999232
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.090788651 6.00D-05 -8.73D-09 5 2 2 0
Virial theorem: -V/T = 1.999232
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.090788652 8.07D-06 -4.55D-10 5 2 2 0
Virial theorem: -V/T = 1.999232
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.090788652 7.23D-07 -5.91D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.090788651715 7.23D-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 -104.83785907 -10.56889639 -8.03693702 -1.15446196 -0.65938994
0.11705453 0.24526850 0.27187980 0.44182642 0.51354110
0.72490332 0.93847894 1.05479054 1.11534012 1.47099894
1.51546364 1.57654425 1.62260847 2.17720746 2.28266610
2.43080448 2.43509666 2.71951034 3.19001123 3.93472451
2 B1 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275
1.13926784 1.38752593 1.55324498 1.78464619 2.15329716
2.31502449 3.15315324 3.89152987 3.93221463 4.29269074
4.38275827 4.67541096 5.22622385 6.20933304 6.25930445
8.53949321 8.59231820
3 B2 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275
1.13926784 1.38752593 1.55324498 1.78464619 2.15329716
2.31502449 3.15315324 3.89152987 3.93221463 4.29269074
4.38275827 4.67541096 5.22622385 6.20933304 6.25930445
8.53949321 8.59231820
4 A2 0.51354110 1.47099894 1.51546364 2.43509666 3.93472451
4.00731385 4.17645546 4.35319527 7.20789120 8.25511520
8.70834897
E(LUMO) : 0.11705453 au (symmetry 1)
- E(HOMO) : -0.48118650 au (symmetry 2)
------------------------------------------
gap : 0.59824103 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.414 0.389
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.090788651715
@ Nuclear repulsion: 8.095238095238
@ Electronic energy: -468.186026746953
@ Final gradient norm: 0.000000723135
Date and time (Linux) : Wed Jan 22 19:10:34 2020
Host name : nazare092.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 -0.0019 -0.0053 0.5511 -0.7270 -0.2298 -0.1121
2 H :s 0.0003 0.0004 0.0024 -0.0337 0.0371 -0.2046 0.3893
3 H :s 0.0002 0.0005 0.0059 -0.2012 0.1799 -0.2110 -1.7441
4 H :s 0.0000 0.0009 0.0015 -0.1539 0.1798 -3.0017 0.3539
5 H :pz -0.0002 -0.0001 -0.0007 0.0086 -0.0049 -0.0476 -0.0312
6 H :pz 0.0008 -0.0001 0.0022 0.0077 -0.0162 0.1537 0.2489
7 H :pz 0.0001 -0.0002 0.0014 0.0089 0.0045 -0.5470 -0.0385
11 H :dxx 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011
12 H :dyy 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011
13 H :dzz 0.0001 -0.0001 0.0004 0.0031 -0.0007 -0.1071 0.1744
14 H :fxxz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071
15 H :fyyz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071
16 H :fzzz -0.0001 -0.0001 -0.0001 0.0011 -0.0002 -0.0272 -0.0066
17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 0.0008 -0.0041
18 Cl :s 0.0022 -1.0047 0.0021 -0.0085 0.0107 0.0225 -0.0663
19 Cl :s 0.0057 -0.0153 -0.0069 0.8922 0.3619 0.2971 -0.0018
20 Cl :s 0.0011 0.0093 -0.0008 0.0268 -0.0292 -0.4138 1.3604
21 Cl :s -0.0036 -0.0163 -0.0015 -0.0538 0.0091 -0.2652 -0.8306
22 Cl :s -0.0014 0.0012 0.0018 -0.0628 0.2074 4.4133 -2.8133
23 Cl :pz -0.0032 -0.0039 0.9889 0.0113 -0.0154 0.1564 0.3534
24 Cl :pz -0.0105 -0.0235 -0.0350 -0.1464 0.7778 0.3204 1.3439
25 Cl :pz 0.0062 0.0156 0.0224 -0.0088 0.0128 -0.7471 -2.3438
26 Cl :pz 0.0062 0.0131 0.0268 0.0393 -0.0418 0.6610 5.4801
27 Cl :pz 0.0024 0.0055 0.0074 0.0301 -0.0788 -1.4621 -2.2728
28 Cl :dxx -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688
29 Cl :dyy -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688
30 Cl :dzz -0.0006 0.0009 -0.0008 0.0161 -0.0343 -0.0281 -0.0191
31 Cl :dxx 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561
32 Cl :dyy 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561
33 Cl :dzz 0.0000 0.0043 0.0030 -0.0096 0.0297 0.0504 0.1703
34 Cl :dxx -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105
35 Cl :dyy -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105
36 Cl :dzz -0.0001 0.0013 -0.0007 0.0115 -0.0432 -0.1417 0.6301
37 Cl :fxxz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338
38 Cl :fyyz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0016 0.0020 -0.0104 -0.0069
40 Cl :fxxz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836
41 Cl :fyyz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836
42 Cl :fzzz -0.0001 -0.0002 -0.0009 -0.0034 0.0054 -0.1867 -0.6549
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172
44 Cl :g500 -0.0000 0.0012 0.0002 -0.0018 0.0052 -0.0004 0.0344
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171
Orbital 8 9 10 11 12 13 14
1 H :s 0.1852 -0.2546 -0.0000 -0.6801 0.3092 1.8573 -0.4757
2 H :s -0.2561 0.2450 -0.0000 -0.3838 0.7521 2.5100 -1.3924
3 H :s -0.4799 1.7982 -0.0000 3.3941 7.8804 -0.3776 -15.4421
4 H :s 1.3516 4.2553 -0.0000 -0.2376 -0.7255 -0.2040 -3.1147
5 H :pz -0.0439 0.1093 0.0000 -0.5311 -0.1583 -0.6234 0.0884
6 H :pz 0.0684 -0.3667 -0.0000 1.7561 0.9034 3.0661 -0.8849
7 H :pz -0.7064 1.5255 -0.0000 -1.3355 3.1991 0.5601 -7.9835
8 H :dxx -0.0034 0.0042 -0.0009 -0.0083 0.0034 0.0160 -0.0087
9 H :dyy -0.0034 0.0042 0.0009 -0.0083 0.0034 0.0160 -0.0087
10 H :dzz -0.0044 0.0040 -0.0000 -0.0209 0.0082 0.0504 -0.0066
11 H :dxx -0.0574 0.0503 0.0012 -0.1228 0.0681 0.5386 -0.0673
12 H :dyy -0.0574 0.0503 -0.0012 -0.1228 0.0681 0.5386 -0.0673
13 H :dzz -0.1224 0.1118 -0.0000 -0.3157 0.3399 0.8507 -0.7171
14 H :fxxz -0.0179 0.0385 -0.0002 -0.1913 -0.0539 -0.2165 0.0229
15 H :fyyz -0.0179 0.0385 0.0002 -0.1913 -0.0539 -0.2165 0.0229
16 H :fzzz -0.0212 0.0522 0.0000 -0.2143 -0.0402 -0.2109 -0.0205
17 Cl :s -0.0121 -0.0078 0.0000 -0.0044 0.0263 -0.0003 0.0182
18 Cl :s -0.2087 -0.1337 0.0000 -0.0825 0.4977 -0.0179 0.3660
19 Cl :s -0.4095 -0.0637 0.0000 -0.3066 1.8547 -0.1395 1.4313
20 Cl :s 4.0074 3.5110 -0.0000 2.2451 -9.0928 0.8024 -10.0403
21 Cl :s -0.0895 -0.7661 0.0000 -1.1999 4.7116 -3.2676 18.9258
22 Cl :s -13.3194 -15.4865 0.0000 -5.0769 14.4785 -0.2821 18.0361
23 Cl :pz 0.0288 -0.5608 0.0000 -0.1060 -0.1155 0.8833 0.1842
24 Cl :pz 0.4182 -2.4322 -0.0000 -0.2386 0.0344 2.8836 0.1557
25 Cl :pz -0.1831 2.9253 0.0000 1.1011 1.5691 -6.3009 -1.5742
26 Cl :pz -0.4006 -4.3631 -0.0000 -3.2594 0.7686 17.6387 -6.5736
27 Cl :pz 0.6638 3.9112 0.0000 1.4535 0.6835 -1.7033 -3.1559
28 Cl :dxx 0.0863 0.1015 -0.0681 0.1020 -0.2669 -0.0298 -0.1749
29 Cl :dyy 0.0863 0.1015 0.0681 0.1020 -0.2669 -0.0298 -0.1749
30 Cl :dzz 0.1765 0.0634 0.0000 -0.0914 -0.2106 0.0788 -0.2390
31 Cl :dxx 0.5583 0.4932 -0.0523 0.2544 -1.1774 0.2312 -1.4847
32 Cl :dyy 0.5583 0.4932 0.0523 0.2544 -1.1774 0.2312 -1.4847
33 Cl :dzz 0.5447 0.3656 -0.0000 0.6694 -1.5204 -0.3806 -0.7376
34 Cl :dxx 2.0547 2.1079 -0.4874 1.1932 -3.4341 0.3836 -3.0733
35 Cl :dyy 2.0547 2.1079 0.4874 1.1932 -3.4341 0.3836 -3.0733
36 Cl :dzz 2.4693 1.1552 0.0000 0.0914 -5.5107 -1.5840 0.8443
37 Cl :fxxz 0.0003 0.0233 -0.0006 0.0285 0.0255 -0.0685 -0.0099
38 Cl :fyyz 0.0003 0.0233 0.0006 0.0285 0.0255 -0.0685 -0.0099
39 Cl :fzzz -0.0118 0.0224 0.0000 -0.0260 0.0413 -0.0228 -0.0695
40 Cl :fxxz -0.0193 0.6615 0.0086 0.3563 0.3725 -1.9968 -0.1700
41 Cl :fyyz -0.0193 0.6615 -0.0086 0.3563 0.3725 -1.9968 -0.1700
42 Cl :fzzz -0.0866 0.7726 0.0000 0.4222 0.6896 -1.6078 -0.7112
43 Cl :g500 0.0262 0.0229 0.0084 0.0190 -0.0740 -0.0107 -0.0509
44 Cl :g500 0.0524 0.0458 -0.0000 0.0379 -0.1481 -0.0215 -0.1019
45 Cl :g500 0.0645 0.0606 0.0065 0.0089 -0.1198 0.0314 -0.1447
46 Cl :g500 0.0262 0.0229 -0.0084 0.0190 -0.0740 -0.0107 -0.0509
47 Cl :g500 0.0645 0.0606 -0.0065 0.0089 -0.1198 0.0314 -0.1447
48 Cl :g500 0.0468 0.0302 0.0000 -0.0065 -0.0738 -0.0113 -0.0434
Orbital 15
11 H :dxx -0.0320
12 H :dyy 0.0320
28 Cl :dxx -0.4568
29 Cl :dyy 0.4568
31 Cl :dxx 0.7980
32 Cl :dyy -0.7980
34 Cl :dxx 0.5167
35 Cl :dyy -0.5167
40 Cl :fxxz 0.0454
41 Cl :fyyz -0.0454
43 Cl :g500 -0.1485
45 Cl :g500 -0.1482
46 Cl :g500 0.1485
47 Cl :g500 0.1482
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060
2 H :px -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490
3 H :px -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806
4 H :dxz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137
5 H :dxz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865
6 H :fxxx 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
7 H :fxyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
8 H :fxzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108
9 Cl :px 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587
10 Cl :px -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475
11 Cl :px 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251
12 Cl :px 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520
13 Cl :px 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349
14 Cl :dxz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332
15 Cl :dxz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697
16 Cl :dxz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856
17 Cl :fxxx -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
18 Cl :fxyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
19 Cl :fxzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030
20 Cl :fxxx -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
21 Cl :fxyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
22 Cl :fxzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627
23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.1258 -2.2337 -0.5576 -0.9190
2 H :px -0.0000 0.3593 8.6033 2.1505 3.9949
3 H :px -0.0000 -2.3728 -1.5676 -0.5816 2.1605
4 H :dxz 0.0000 0.0265 0.0361 0.0001 -0.1652
5 H :dxz -0.0000 -0.7138 -0.1985 -0.0785 2.6551
6 H :fxxx 0.0002 -0.0539 -0.8397 -0.2045 -0.3255
7 H :fxyy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255
8 H :fxzz 0.0000 -0.1170 -0.8419 -0.2200 -0.2389
9 Cl :px -0.0000 0.1559 -0.1737 1.0073 0.7792
10 Cl :px -0.0000 0.4313 -0.8799 4.6355 2.5269
11 Cl :px 0.0000 -0.8361 1.9450 -11.4330 -3.1167
12 Cl :px 0.0000 2.3933 -5.3217 30.8813 1.6709
13 Cl :px 0.0000 0.1482 0.7551 -2.6401 -0.9536
14 Cl :dxz 0.0000 0.3178 0.4048 0.1363 0.5577
15 Cl :dxz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176
16 Cl :dxz -0.0000 -1.7965 -0.1427 -0.1630 1.5174
17 Cl :fxxx 0.0217 0.0060 0.0191 -0.1869 -0.0205
18 Cl :fxyy -0.0650 0.0060 0.0191 -0.1869 -0.0205
19 Cl :fxzz -0.0000 -0.0139 0.0993 -0.1529 0.0144
20 Cl :fxxx -0.2168 -0.4080 0.8336 -4.1838 -0.3612
21 Cl :fxyy 0.6503 -0.4080 0.8336 -4.1838 -0.3612
22 Cl :fxzz -0.0000 0.9463 0.2165 -4.2544 -1.7381
23 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479
24 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479
25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060
2 H :py -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490
3 H :py -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806
4 H :dyz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137
5 H :dyz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865
6 H :fxxy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
7 H :fyyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081
8 H :fyzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108
9 Cl :py 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587
10 Cl :py -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475
11 Cl :py 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251
12 Cl :py 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520
13 Cl :py 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349
14 Cl :dyz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332
15 Cl :dyz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697
16 Cl :dyz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856
17 Cl :fxxy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
18 Cl :fyyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030
19 Cl :fyzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030
20 Cl :fxxy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
21 Cl :fyyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397
22 Cl :fyzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627
23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393
25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.1258 -2.2337 -0.5576 -0.9190
2 H :py 0.0000 0.3593 8.6033 2.1505 3.9949
3 H :py -0.0000 -2.3728 -1.5676 -0.5816 2.1605
4 H :dyz 0.0000 0.0265 0.0361 0.0001 -0.1652
5 H :dyz -0.0000 -0.7138 -0.1985 -0.0785 2.6551
6 H :fxxy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255
7 H :fyyy 0.0002 -0.0539 -0.8397 -0.2045 -0.3255
8 H :fyzz -0.0000 -0.1170 -0.8419 -0.2200 -0.2389
9 Cl :py -0.0000 0.1559 -0.1737 1.0073 0.7792
10 Cl :py -0.0000 0.4313 -0.8799 4.6355 2.5269
11 Cl :py -0.0000 -0.8361 1.9450 -11.4330 -3.1167
12 Cl :py 0.0000 2.3933 -5.3217 30.8813 1.6709
13 Cl :py 0.0000 0.1482 0.7551 -2.6401 -0.9536
14 Cl :dyz 0.0000 0.3178 0.4048 0.1363 0.5577
15 Cl :dyz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176
16 Cl :dyz -0.0000 -1.7965 -0.1427 -0.1630 1.5174
17 Cl :fxxy -0.0650 0.0060 0.0191 -0.1869 -0.0205
18 Cl :fyyy 0.0217 0.0060 0.0191 -0.1869 -0.0205
19 Cl :fyzz -0.0000 -0.0139 0.0993 -0.1529 0.0144
20 Cl :fxxy 0.6503 -0.4080 0.8336 -4.1838 -0.3612
21 Cl :fyyy -0.2168 -0.4080 0.8336 -4.1838 -0.3612
22 Cl :fyzz -0.0000 0.9463 0.2165 -4.2544 -1.7381
23 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479
24 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479
25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0018 0.0091 0.0256 -0.1486 -0.0000 0.0006 -0.0685
2 H :dxy -0.0025 -0.0640 -0.1373 1.3102 0.0000 0.0067 0.3131
3 H :fxyz 0.0005 0.0025 0.0247 0.0111 0.0000 -0.0049 -0.1166
4 Cl :dxy 0.1361 -0.9136 0.1179 -0.0898 0.0000 -0.3744 0.0540
5 Cl :dxy 0.1046 1.5959 -0.1891 0.1580 -0.0000 -2.4791 0.1558
6 Cl :dxy 0.9748 1.0334 -0.0720 -0.3066 0.0000 -0.6123 -0.0315
7 Cl :fxyz 0.0011 -0.0032 -0.0961 -0.0462 0.0000 0.0269 0.9275
8 Cl :fxyz -0.0172 0.0908 0.9839 0.7609 -0.0000 -0.0103 -0.3810
9 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 -0.2887 0.4410 0.0379
10 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 0.2887 0.4410 0.0379
11 Cl :g500 -0.0130 -0.2963 0.0316 -0.0173 0.0000 0.3528 -0.4349
Orbital 8 9 10
1 H :dxy 0.0225 0.1431 -1.2516
2 H :dxy -0.5990 0.5116 0.8484
3 H :fxyz -0.0554 1.2261 0.2361
4 Cl :dxy 0.0006 -0.1558 -0.1461
5 Cl :dxy -0.2859 0.5995 0.4601
6 Cl :dxy 0.0914 -0.0210 -0.1552
7 Cl :fxyz 0.8156 0.3984 -0.0455
8 Cl :fxyz -0.7570 0.2735 0.2730
9 Cl :g500 -0.0494 -0.0325 -0.0428
10 Cl :g500 -0.0494 -0.0325 -0.0428
11 Cl :g500 0.6444 -0.5507 -0.1125
Total CPU time used in SIRIUS : 1.48 seconds
Total wall time used in SIRIUS : 0.41 seconds
Date and time (Linux) : Wed Jan 22 19:10:34 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 : -460.4464952338033186
Iter. 1: Coupled cluster CC2 energy : -460.4464604628466304
Iter. 2: Coupled cluster CC2 energy : -460.4476197235547943
Iter. 3: Coupled cluster CC2 energy : -460.4476969399277664
Iter. 4: Coupled cluster CC2 energy : -460.4476536060383864
Iter. 5: Coupled cluster CC2 energy : -460.4476558796141035
Iter. 6: Coupled cluster CC2 energy : -460.4476570673228366
Iter. 7: Coupled cluster CC2 energy : -460.4476568402309340
Iter. 8: Coupled cluster CC2 energy : -460.4476567873718977
Iter. 9: Coupled cluster CC2 energy : -460.4476567978683761
Iter. 10: Coupled cluster CC2 energy : -460.4476567994057632
CC2 energy converged to within 0.10D-07 is -460.447656799406
Final 2-norm of the CC vector function: 7.82654084D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0907886517
Total MP2 energy: -460.4464952338
Total CC2 energy: -460.4476567994
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5098231434 13.8729934329
2 0.5182323750 14.1018202668
3 0.5634059981 15.3310570811
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.937833656051907
@@ 1 2 -459.929424424383683
@@ 1 3 -459.884250801285134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6511 %
Double Excitation Contribution : 3.3489 %
||T1||/||T2|| : 5.3722
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 | | 0.907255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.040689 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038917 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.046592 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038917 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9122
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution : 2.4545 %
||T1||/||T2|| : 6.3041
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 | | 0.694141 |
| 3 3 | 1 2 | 285 | | -0.694141 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047899 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4928 %
Double Excitation Contribution : 2.5072 %
||T1||/||T2|| : 6.2358
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 | | 0.692215 |
| 3 3 | 2 2 | 286 | | -0.692215 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.009919 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.008767 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.013019 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.007330 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.007143 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.009935 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008685 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010189 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.012115 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008236 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.010346 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013077 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.006944 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.007590 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008997 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.009919 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.008767 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.013019 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.007330 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.007143 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.009935 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008685 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010189 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.012115 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008236 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.010346 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013077 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.006944 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.007590 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008997 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.023779 |
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.007269 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014454 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010115 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.024065 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.014473 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.008679 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.018322 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.006730 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010680 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.017888 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.017888 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009441 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009441 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.023779 |
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.007269 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014454 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010115 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.024065 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.014473 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.008679 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.018322 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.006730 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010680 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008042 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.025078 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.010237 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.008428 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.006542 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.009431 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009155 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.010224 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.015725 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.007944 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009341 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.008227 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009177 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | -0.006562 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.027138 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012467 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.012139 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.016179 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007499 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.006469 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.008879 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.013348 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.018065 |
| 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | 0.006897 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018547 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008042 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.025078 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.010237 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.008428 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.027138 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012467 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.012139 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.016179 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.006542 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.009431 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009155 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.010224 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.015725 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.007944 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009341 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.008227 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009177 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | 0.006562 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018547 |
| 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | -0.006897 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007499 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.006469 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.008879 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.013348 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.018065 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014338 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007904 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.007277 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.009207 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014338 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007904 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.007277 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.009207 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012612 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008850 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008850 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.006334
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4610289950 12.5452371145
2 0.4856464448 13.2151120004
3 0.5057893244 13.7632276349
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.986627804418788
@@ 1 2 -459.962010354577615
@@ 1 3 -459.941867475028801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2059 %
Double Excitation Contribution (+/-): 0.2310 % / 0.5631 %
||T1||/||T2|| : 11.1770
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 | | 0.765403 |
| 1 1 | 2 5 | 174 | | 0.299010 |
| 1 1 | 3 5 | 175 | | -0.344739 |
| 1 1 | 4 5 | 176 | | 0.341485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005400 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.009770 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005065 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009250 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014927 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011617 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008952 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.005553 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003954 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004343 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007373 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004789 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.003583 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005665 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004993 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.004020 |
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004051 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006481 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005620 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005135 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007266 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.009036 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008286 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005957 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007636 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003950 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004785 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007181 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.004455 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009336 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016029 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.003619 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004641 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006442 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003667 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006307 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004768 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.006397 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006912 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014475 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.017183 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007980 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003624 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007787 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008368 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.003974 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005343 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.003939 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003767 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005435 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.004996 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007936 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005798 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003616 |
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003598 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009336 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016029 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.003619 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004641 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006442 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003667 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006307 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004768 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.006397 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006912 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014475 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.017183 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007980 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003624 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007787 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008368 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.003974 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005343 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.003939 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003767 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005435 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004996 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007936 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005798 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003616 |
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003598 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004297 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005560 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004074 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.004589 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004436 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003938 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005307 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.004589 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.004996 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005307 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007212 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007212 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004297 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.004589 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.004996 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005307 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005560 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004074 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.004589 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004436 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003938 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005307 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007212 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3691 %
Double Excitation Contribution (+/-): 0.2565 % / 0.3744 %
||T1||/||T2|| : 12.5503
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 | | 0.683253 |
| 3 3 | 1 2 | 285 | | 0.683253 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2026 %
Double Excitation Contribution (+/-): 0.2034 % / 0.5940 %
||T1||/||T2|| : 11.1536
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 | | -0.695655 |
| 3 3 | 1 2 | 285 | | 0.695655 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017860
*******************************************************************************
--------------------------
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 0.3433647013 9.3434288116
2 0.4335957976 11.7987418407
3 0.4827813025 13.1371475106
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.104292098091435
@@ 2 2 -460.014061001790196
@@ 2 3 -459.964875496947116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8129 %
Double Excitation Contribution : 3.1871 %
||T1||/||T2|| : 5.5115
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 | | 0.929526 |
| 1 2 | 4 2 | 162 | | 0.235707 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.063246 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.050350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1027 %
Double Excitation Contribution : 2.8973 %
||T1||/||T2|| : 5.7892
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 | | 0.236813 |
| 1 2 | 2 2 | 160 | | -0.560097 |
| 1 2 | 3 2 | 161 | | 0.740281 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8633 %
Double Excitation Contribution : 3.1367 %
||T1||/||T2|| : 5.5570
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 | | 0.777330 |
| 1 2 | 3 2 | 161 | | 0.589733 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046625 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047965 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040683 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.056251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035422
*******************************************************************************
--------------------------
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 0.3251434296 8.8476027861
2 0.4047936711 11.0149961105
3 0.4745403802 12.9129006085
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.122513369808189
@@ 2 2 -460.042863128291060
@@ 2 3 -459.973116419217263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0962 %
Double Excitation Contribution (+/-): 0.2389 % / 0.6649 %
||T1||/||T2|| : 10.4709
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 | | 0.884901 |
| 1 2 | 2 2 | 160 | | 0.254913 |
| 1 2 | 3 2 | 161 | | -0.213184 |
| 1 2 | 4 2 | 162 | | 0.297927 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.027444 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.019499 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2272 %
Double Excitation Contribution (+/-): 0.2041 % / 0.5687 %
||T1||/||T2|| : 11.3311
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 | | 0.360646 |
| 1 2 | 2 2 | 160 | | -0.470029 |
| 1 2 | 3 2 | 161 | | 0.765504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004173 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004641 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.003718 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004287 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004014 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005050 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.003577 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006113 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005619 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009643 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004435 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005423 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004087 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.003957 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005212 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.007342 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.003779 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.009582 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007639 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004657 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006812 |
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.004016 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004771 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006353 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009464 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.003755 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005299 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.003648 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005055 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012575 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010826 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005340 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.004132 |
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.003546 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005761 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004769 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004484 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.012882 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006623 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006496 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003965 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004089 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007896 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005185 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005747 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.004291 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.006244 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004024 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005123 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004126 |
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | -0.004317 |
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.003845 |
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.003807 |
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003594 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005704 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005777 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006773 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.003914 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005949 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.014729 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006703 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007059 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011497 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014859 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006204 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007149 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006366 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006716 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.009134 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.006478 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005238 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.009297 |
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004225 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007740 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.004388 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004692 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006553 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.014213 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004004 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005192 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007872 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003965 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006461 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004136 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.007343 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006465 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012039 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004383 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006084 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005253 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003796 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004123 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004936 |
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004271 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.010622 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004415 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.003523 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.004626 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004348 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004757 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004686 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004719 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006171 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003725 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004677 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006461 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004136 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.007343 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006465 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012039 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006084 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.003914 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005949 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.006244 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.004813 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004213 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.004388 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004383 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.005590 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003724 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003965 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.003798 |
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | -0.003537 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.006113 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.003990 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004118 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004977 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.003516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.2533 % / 0.6930 %
||T1||/||T2|| : 10.2311
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 | | 0.817677 |
| 1 2 | 3 2 | 161 | | 0.542676 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.021421 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023911 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
*******************************************************************************
--------------------------
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 0.3433647013 9.3434288116
2 0.4335957976 11.7987418407
3 0.4827813025 13.1371475106
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.104292098091378
@@ 3 2 -460.014061001790196
@@ 3 3 -459.964875496947116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8129 %
Double Excitation Contribution : 3.1871 %
||T1||/||T2|| : 5.5115
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 | | 0.929526 |
| 1 3 | 4 2 | 184 | | 0.235707 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.063246 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.050350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1027 %
Double Excitation Contribution : 2.8973 %
||T1||/||T2|| : 5.7892
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 | | 0.236813 |
| 1 3 | 2 2 | 182 | | -0.560097 |
| 1 3 | 3 2 | 183 | | 0.740281 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8633 %
Double Excitation Contribution : 3.1367 %
||T1||/||T2|| : 5.5570
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 | | 0.777330 |
| 1 3 | 3 2 | 183 | | 0.589733 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046625 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.056251 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040683 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035422
*******************************************************************************
--------------------------
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 0.3251434296 8.8476027861
2 0.4047936711 11.0149961105
3 0.4745403802 12.9129006085
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.122513369808132
@@ 3 2 -460.042863128291003
@@ 3 3 -459.973116419217206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0962 %
Double Excitation Contribution (+/-): 0.2389 % / 0.6649 %
||T1||/||T2|| : 10.4709
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 | | 0.884901 |
| 1 3 | 2 2 | 182 | | 0.254913 |
| 1 3 | 3 2 | 183 | | -0.213184 |
| 1 3 | 4 2 | 184 | | 0.297927 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.027444 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.022627 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.019499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2272 %
Double Excitation Contribution (+/-): 0.2041 % / 0.5687 %
||T1||/||T2|| : 11.3311
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 | | 0.360646 |
| 1 3 | 2 2 | 182 | | -0.470029 |
| 1 3 | 3 2 | 183 | | 0.765504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004173 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004641 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.003718 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006461 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004136 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.007343 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006465 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012039 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006084 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.003914 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005949 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004287 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005050 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004014 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.003577 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006113 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005619 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009643 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004435 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005423 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.004813 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004213 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004087 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.003957 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005212 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.014729 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006703 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007059 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009464 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005299 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005055 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.010622 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004415 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.003523 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.004626 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.009297 |
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004225 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007740 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.004388 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004692 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012575 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010826 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005340 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.004132 |
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.003546 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005761 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004769 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004484 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006084 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004348 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004757 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004024 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005123 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004126 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004686 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004719 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006171 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003725 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004677 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006773 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.007342 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.003779 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.009582 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007639 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004657 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.004291 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014859 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007149 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006716 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006812 |
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.004016 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004771 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.009134 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.006478 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005238 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.014213 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007872 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003965 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.012882 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006623 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006496 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003965 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004089 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007896 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005185 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005747 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006461 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004136 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.007343 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006465 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012039 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004383 |
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003796 |
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | -0.004317 |
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.003845 |
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.003807 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004936 |
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004271 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005704 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.003914 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005949 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.004388 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004383 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003965 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011497 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006353 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006553 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | -0.003537 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.006244 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.006113 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005253 |
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003594 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.003990 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004004 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004118 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.005590 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.006244 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004977 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006204 |
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.003755 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004123 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005777 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006366 |
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.003648 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005192 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003724 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003965 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.003798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.003516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.2533 % / 0.6930 %
||T1||/||T2|| : 10.2311
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 | | 0.817677 |
| 1 3 | 3 2 | 183 | | 0.542676 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023911 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028604 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.021421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5182323468 14.1018194995
2 0.5217580964 14.1977600262
3 0.5595423825 15.2259227513
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.929424452580065
@@ 4 2 -459.925898702990821
@@ 4 3 -459.888114416929227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0356 %
Double Excitation Contribution : 2.9644 %
||T1||/||T2|| : 5.7213
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 | | 0.692328 |
| 3 2 | 1 2 | 79 | | 0.692321 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050727 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044819 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044819 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1867 %
Double Excitation Contribution : 2.8133 %
||T1||/||T2|| : 5.8776
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 | | -0.691984 |
| 3 2 | 1 2 | 79 | | 0.691986 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042283 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042283 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042282 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4679 %
Double Excitation Contribution : 2.5321 %
||T1||/||T2|| : 6.2042
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 | | -0.690640 |
| 3 2 | 2 2 | 80 | | 0.690645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007612 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007612 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010311 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009399 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010311 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009399 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.006403 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009475 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009232 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010108 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027235 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008020 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012526 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027235 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012526 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008224 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012141 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | -0.006542 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016099 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.012140 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016098 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027235 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.012140 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012526 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016099 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.006403 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009475 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008223 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009232 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010108 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027235 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012140 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008020 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | 0.006542 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012526 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016098 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.006407 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013307 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007544 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007545 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.006407 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.006407 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.006408 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013308 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007545 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013307 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013308 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007545 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009172 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.006892 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009918 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010056 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.007251 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007484 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008861 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009172 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.009763 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011931 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012876 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015897 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010172 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.007469 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012582 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.006976 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011221 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014287 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007894 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.007251 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.025123 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008701 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010121 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.012265 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012582 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008484 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008718 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008284 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.006994 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014288 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007893 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.007250 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009172 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.009743 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.008691 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012823 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014288 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007203 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007893 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016167 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008701 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010550 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012582 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010530 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008765 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.006589 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012582 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.006892 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009917 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010055 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007250 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007484 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008861 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009172 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010121 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.012265 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012582 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008484 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.009763 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011931 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012877 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010530 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008765 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.006588 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012582 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012582 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011221 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016167 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008701 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008718 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008284 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.006976 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.009743 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.008692 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012824 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014288 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007203 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007893 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010550 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012582 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.025123 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008701 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015897 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010172 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.007469 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.006994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.006365
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5057892122 13.7632245831
2 0.5229029765 14.2289137974
3 0.5341279834 14.5343617742
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.941867587182230
@@ 4 2 -459.924753822929745
@@ 4 3 -459.913528815981806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2026 %
Double Excitation Contribution (+/-): 0.2034 % / 0.5940 %
||T1||/||T2|| : 11.1537
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 | | 0.695655 |
| 3 2 | 1 2 | 79 | | 0.695655 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019597 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0849 %
Double Excitation Contribution (+/-): 0.2115 % / 0.7035 %
||T1||/||T2|| : 10.4059
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 | | -0.698753 |
| 3 2 | 1 2 | 79 | | 0.698754 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024373 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3716 %
Double Excitation Contribution (+/-): 0.1494 % / 0.4791 %
||T1||/||T2|| : 12.5749
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 | | 0.690936 |
| 3 2 | 2 2 | 80 | | 0.690925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003659 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003660 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005062 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004582 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005062 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004582 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003544 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003972 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007638 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004531 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005212 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012689 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006083 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004337 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004891 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003463 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.005277 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007322 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005213 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012690 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003463 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.005277 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006083 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007322 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003544 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003973 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007638 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004338 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004891 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004531 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003518 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.004973 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003566 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004812 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003565 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003242 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004088 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003242 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006619 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003727 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004812 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006837 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006619 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003518 |
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | 0.003250 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004490 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003727 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.004973 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.003947 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.003205 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007007 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004742 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005954 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004765 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003568 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.003661 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004027 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004334 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003353 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003273 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004528 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.004608 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004517 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005612 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003913 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006099 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006149 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.004995 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003726 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004230 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.012303 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003534 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003604 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005617 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004350 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003782 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004336 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003210 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003193 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004086 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003465 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006478 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003375 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004685 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004249 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006197 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006140 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007054 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003474 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003920 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007806 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003585 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004193 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004127 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005123 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006227 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003551 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.003947 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.003205 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007007 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004743 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005955 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004766 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.003569 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.003662 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004028 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004334 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003353 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003273 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004528 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003604 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005617 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004350 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.004608 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004518 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005612 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003913 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006099 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003551 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004230 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006478 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007805 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003585 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003782 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004336 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003210 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003193 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004086 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004685 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004249 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006198 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006140 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007054 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003474 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003920 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005124 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006227 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.012303 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003535 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004193 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006149 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004127 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003375 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.004995 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003726 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003171
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 : -460.4476567994057632
Iter. 1: Coupled cluster CCSD energy : -460.4569677153973544
Iter. 2: Coupled cluster CCSD energy : -460.4613657865366463
Iter. 3: Coupled cluster CCSD energy : -460.4613251956591853
Iter. 4: Coupled cluster CCSD energy : -460.4613007294709064
Iter. 5: Coupled cluster CCSD energy : -460.4613092967296666
Iter. 6: Coupled cluster CCSD energy : -460.4613089373319781
Iter. 7: Coupled cluster CCSD energy : -460.4613087459685516
Iter. 8: Coupled cluster CCSD energy : -460.4613088283704201
Iter. 9: Coupled cluster CCSD energy : -460.4613088154077900
Iter. 10: Coupled cluster CCSD energy : -460.4613088105275551
CCSD energy converged to within 0.10D-07 is -460.461308810528
Final 2-norm of the CC vector function: 2.14371579D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.4476567994
Total CCSD energy: -460.4613088105
+--------------------------------------------+
! 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 0.5063756552 13.7791825088
2 0.5151968530 14.0192195099
3 0.5585129720 15.1979110660
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.954933155305127
@@ 1 2 -459.946111957557264
@@ 1 3 -459.902795838575798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5201 %
Double Excitation Contribution : 4.4799 %
||T1||/||T2|| : 4.6176
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 | | 0.897780 |
| 1 1 | 4 5 | 176 | | 0.203407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.046753 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045009 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6986 %
Double Excitation Contribution : 3.3014 %
||T1||/||T2|| : 5.4120
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 | | 0.690616 |
| 3 3 | 1 2 | 285 | | -0.690616 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053486 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4676 %
Double Excitation Contribution : 3.5324 %
||T1||/||T2|| : 5.2259
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 | | 0.688124 |
| 3 3 | 2 2 | 286 | | -0.688124 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.012613 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010971 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.016640 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008479 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.010725 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008935 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.009120 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.012171 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008794 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.010362 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014468 |
| 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.007594 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010010 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009420 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.012613 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010971 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.016640 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008479 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.010725 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008935 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.009120 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.012171 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008794 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.010362 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014468 |
| 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.007594 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010010 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009420 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.029224 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014846 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.009873 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.026733 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.016906 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010632 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022510 |
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007783 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011495 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019767 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019767 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009610 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009610 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.029224 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014846 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.009873 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.026733 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.016906 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010632 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022510 |
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007783 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011495 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008345 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.029845 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012913 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008909 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.011081 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009540 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.009573 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.011731 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.010695 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014195 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017240 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010082 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011442 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.009988 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009965 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.007910 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.031383 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015931 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.014350 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019464 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.007970 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009142 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007556 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.007567 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009883 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015197 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.021866 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021854 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008345 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.029845 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012913 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008909 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.011081 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009540 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.031383 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015931 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.014350 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019464 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.009573 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.011731 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.010695 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014195 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017240 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010082 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011442 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.009988 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009965 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.007910 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021854 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.007970 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009142 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007556 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.007567 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009883 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015197 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.021866 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020280 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011954 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.011278 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012962 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020280 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011954 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.011278 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012962 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008151 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017139 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008627 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008627 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012173 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012173 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008151 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.007518
--------------------------
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 0.4571764028 12.4404027475
2 0.4841757453 13.1750922295
3 0.5036350272 13.7046062272
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.004132407757027
@@ 1 2 -459.977133065264127
@@ 1 3 -459.957673783309986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2288 % / 0.8148 %
||T1||/||T2|| : 9.7376
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 | | 0.760773 |
| 1 1 | 2 5 | 174 | | 0.301594 |
| 1 1 | 3 5 | 175 | | -0.349772 |
| 1 1 | 4 5 | 176 | | 0.346655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005011 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010343 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004445 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.010099 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.016817 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010829 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011070 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006524 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004956 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005235 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007271 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006267 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004631 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007053 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006793 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.004831 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004276 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.008861 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004738 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006874 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005810 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007489 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.010364 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008496 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006325 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009222 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004613 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004845 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005646 |
| 1 1 1 1 | 8 3 5 5 | 180 175 | (-) 16285 | 0.004212 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.008526 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005013 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007974 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016705 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004447 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004914 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008074 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007698 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004667 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007760 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004261 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008698 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014717 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.017240 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010920 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007725 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008784 |
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004097 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004174 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005280 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005364 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005457 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005237 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008003 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005812 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007974 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016705 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004447 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004914 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008074 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007698 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004667 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007760 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004261 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008698 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014717 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.017240 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010920 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007725 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008784 |
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004097 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004174 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005280 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005364 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005457 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005237 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008003 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005812 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004793 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007581 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004103 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005074 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.004310 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005401 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004161 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005002 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006521 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005953 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005737 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005002 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005237 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005737 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004138 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.010226 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.004889 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004259 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005043 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004651 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.010226 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004259 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005043 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004651 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004793 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005002 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005237 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005737 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007581 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004103 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005074 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.004310 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005401 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004161 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005002 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006521 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005953 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005737 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.010226 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004651 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004259 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005043 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004138 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.010226 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.004889 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004259 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005043 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.004086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2332 %
Double Excitation Contribution (+/-): 0.2870 % / 0.4798 %
||T1||/||T2|| : 11.3763
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 | | 0.680548 |
| 3 3 | 1 2 | 285 | | 0.680548 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.032016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1857 % / 0.7884 %
||T1||/||T2|| : 10.0825
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 | | -0.693926 |
| 3 3 | 1 2 | 285 | | 0.693926 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019740
*******************************************************************************
--------------------------
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 0.3420556881 9.3078087505
2 0.4301957414 11.7062216034
3 0.4805676938 13.0769121561
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.119253122411578
@@ 2 2 -460.031113069175603
@@ 2 3 -459.980741116682452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0302 %
Double Excitation Contribution : 3.9698 %
||T1||/||T2|| : 4.9183
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 | | 0.919294 |
| 1 2 | 4 2 | 162 | | 0.243596 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.065239 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.047880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1152 %
Double Excitation Contribution : 3.8848 %
||T1||/||T2|| : 4.9741
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 | | 0.253868 |
| 1 2 | 2 2 | 160 | | -0.538531 |
| 1 2 | 3 2 | 161 | | 0.743637 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.054989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
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 | | 0.782887 |
| 1 2 | 3 2 | 161 | | 0.573626 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047343 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051950 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042842 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.061175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
*******************************************************************************
--------------------------
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 0.3236779843 8.8077259906
2 0.4023415541 10.9482706129
3 0.4726970154 12.8627401017
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.137630826246550
@@ 2 2 -460.058967256402354
@@ 2 3 -459.988611795101065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9357 %
Double Excitation Contribution (+/-): 0.2124 % / 0.8519 %
||T1||/||T2|| : 9.6417
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 | | 0.876185 |
| 1 2 | 2 2 | 160 | | 0.264456 |
| 1 2 | 3 2 | 161 | | -0.223098 |
| 1 2 | 4 2 | 162 | | 0.304796 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029035 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.022058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0472 %
Double Excitation Contribution (+/-): 0.1921 % / 0.7608 %
||T1||/||T2|| : 10.1957
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 | | 0.373139 |
| 1 2 | 2 2 | 160 | | -0.456231 |
| 1 2 | 3 2 | 161 | | 0.767610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005367 |
| 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004002 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005588 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.003969 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004246 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004326 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004430 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004611 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005065 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006885 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005078 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010960 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006065 |
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004078 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006720 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004589 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004561 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006261 |
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.003919 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.006839 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004217 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.009606 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007781 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004764 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008103 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006015 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.005298 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009176 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005247 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005120 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.011852 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.009746 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006098 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004408 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007877 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005126 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004648 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005557 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.015785 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008210 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007509 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005621 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005311 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004013 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007542 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004105 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006035 |
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003911 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.004777 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.007213 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005982 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004636 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005934 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005835 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006880 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004989 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007813 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015204 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006135 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007956 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011007 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015366 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005624 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007046 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006229 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007348 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.009630 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.007450 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005674 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004115 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011470 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010232 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006353 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005704 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004431 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005952 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.016110 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.003982 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004634 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008743 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005621 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006876 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.003955 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008364 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006171 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014070 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.005965 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.007529 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004935 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004160 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004938 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.011550 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004332 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005090 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004563 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004735 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004556 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005051 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005987 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005644 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006876 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.003955 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008364 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006171 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014070 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.007529 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004989 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007813 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.007213 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.005552 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004750 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004052 |
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.003919 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006353 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.005965 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004431 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004408 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006163 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003964 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004494 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005621 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004373 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.006938 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004198 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004015 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004655 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005524 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8844 %
Double Excitation Contribution (+/-): 0.2301 % / 0.8855 %
||T1||/||T2|| : 9.4146
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 | | 0.821347 |
| 1 2 | 3 2 | 161 | | 0.533712 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024774 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.030976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021125
*******************************************************************************
--------------------------
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 0.3420556881 9.3078087505
2 0.4301957414 11.7062216034
3 0.4805676938 13.0769121561
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.119253122412772
@@ 3 2 -460.031113069176740
@@ 3 3 -459.980741116683703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0302 %
Double Excitation Contribution : 3.9698 %
||T1||/||T2|| : 4.9183
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 | | 0.919294 |
| 1 3 | 4 2 | 184 | | 0.243596 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.065239 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.047880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1152 %
Double Excitation Contribution : 3.8848 %
||T1||/||T2|| : 4.9741
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 | | 0.253868 |
| 1 3 | 2 2 | 182 | | -0.538531 |
| 1 3 | 3 2 | 183 | | 0.743637 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.054989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
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 | | 0.782887 |
| 1 3 | 3 2 | 183 | | 0.573626 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047343 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.061175 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042842 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
*******************************************************************************
--------------------------
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 0.3236779843 8.8077259906
2 0.4023415541 10.9482706129
3 0.4726970154 12.8627401016
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.137630826247516
@@ 3 2 -460.058967256403491
@@ 3 3 -459.988611795102258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9357 %
Double Excitation Contribution (+/-): 0.2124 % / 0.8519 %
||T1||/||T2|| : 9.6417
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 | | 0.876185 |
| 1 3 | 2 2 | 182 | | 0.264456 |
| 1 3 | 3 2 | 183 | | -0.223098 |
| 1 3 | 4 2 | 184 | | 0.304796 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029035 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.022058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0472 %
Double Excitation Contribution (+/-): 0.1921 % / 0.7608 %
||T1||/||T2|| : 10.1957
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 | | 0.373139 |
| 1 3 | 2 2 | 182 | | -0.456231 |
| 1 3 | 3 2 | 183 | | 0.767610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005367 |
| 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004002 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005588 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.003969 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004246 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004326 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006876 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.003955 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008364 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006171 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014070 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.007529 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004989 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007813 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004430 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005065 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004611 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006885 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005078 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010960 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006065 |
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004078 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006720 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.005552 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004750 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004052 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004589 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004561 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006261 |
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.003919 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015204 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006135 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007956 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009176 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005247 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005120 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.011550 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004332 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005090 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011470 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010232 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006353 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005704 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004431 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.011852 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.009746 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006098 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004408 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007877 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005126 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004648 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005557 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004013 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.007529 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004563 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004735 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005982 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004636 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004556 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005051 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005987 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005644 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006880 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.006839 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004217 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.009606 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007781 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004764 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.004777 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015366 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007046 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007348 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008103 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006015 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.009630 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.007450 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005674 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004115 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.016110 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008743 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005621 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.015785 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008210 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007509 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005621 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005311 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007542 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004105 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006035 |
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003911 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006876 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.003955 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008364 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006171 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014070 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.005965 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004938 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005934 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004989 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007813 |
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.003919 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006353 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.005965 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004431 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004408 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005621 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011007 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.005298 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005952 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.007213 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.006938 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004935 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004198 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004015 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.003982 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004655 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006163 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.007213 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005524 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005624 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003964 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004160 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005835 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006229 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004634 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004494 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005621 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8844 %
Double Excitation Contribution (+/-): 0.2301 % / 0.8855 %
||T1||/||T2|| : 9.4146
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 | | 0.821347 |
| 1 3 | 3 2 | 183 | | 0.533712 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024774 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.030976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021125
*******************************************************************************
--------------------------
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 0.5151967405 14.0192164498
2 0.5186860230 14.1141646571
3 0.5536193110 15.0647477785
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.946112070013498
@@ 4 2 -459.942622787493235
@@ 4 3 -459.907689499497849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0692 %
Double Excitation Contribution : 3.9308 %
||T1||/||T2|| : 4.9437
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 | | 0.688364 |
| 3 2 | 1 2 | 79 | | 0.688364 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.058165 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048461 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048461 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.058165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2694 %
Double Excitation Contribution : 3.7306 %
||T1||/||T2|| : 5.0799
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 | | -0.688084 |
| 3 2 | 1 2 | 79 | | 0.688084 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045713 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045713 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045713 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2769 %
Double Excitation Contribution : 3.7231 %
||T1||/||T2|| : 5.0852
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 | | -0.685590 |
| 3 2 | 2 2 | 80 | | 0.685589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009712 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010979 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009712 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010979 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009169 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011675 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010847 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.013815 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032487 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010141 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016303 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032487 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016303 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010203 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015770 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.007913 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019614 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015770 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019614 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032487 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015770 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016303 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019614 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009169 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011675 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010203 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010847 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.013815 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032487 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015770 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010141 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.007913 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016303 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019614 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008495 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.008486 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.008054 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015294 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008495 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008495 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.008486 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.008486 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.008054 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.008054 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008495 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.008486 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.008054 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015294 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015294 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015294 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012379 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008020 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.009142 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011677 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009894 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008944 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012379 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.010702 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012265 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014446 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016783 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010215 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.007735 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017738 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.012654 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020691 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012106 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011677 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008610 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032666 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008178 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.013645 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014674 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017738 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012254 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008591 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008902 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007791 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020691 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012106 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011677 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012379 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.012595 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011401 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016764 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020691 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008383 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012106 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016809 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008178 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010578 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017738 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.008699 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017738 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008610 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008020 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.009142 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011677 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009894 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008944 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012379 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.013645 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014674 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017738 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012254 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.010702 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012265 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014446 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.008699 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017738 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017738 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.012654 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016809 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008178 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008591 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008902 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.012595 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011401 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016764 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020691 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008383 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012106 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010578 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017738 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032666 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008178 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016783 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010215 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.007735 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.007718
*******************************************************************************
--------------------------
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 0.5036341735 13.7045829974
2 0.5192345432 14.1290906492
3 0.5299577168 14.4208830475
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.957674636991044
@@ 4 2 -459.942074267362102
@@ 4 3 -459.931351093706382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0258 %
Double Excitation Contribution (+/-): 0.1857 % / 0.7885 %
||T1||/||T2|| : 10.0823
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 | | 0.693927 |
| 3 2 | 1 2 | 79 | | 0.693927 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021723 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8407 %
Double Excitation Contribution (+/-): 0.1962 % / 0.9631 %
||T1||/||T2|| : 9.2336
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 | | -0.697199 |
| 3 2 | 1 2 | 79 | | 0.697199 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.028005 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.028005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1492 %
Double Excitation Contribution (+/-): 0.1441 % / 0.7067 %
||T1||/||T2|| : 10.7955
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 | | 0.689310 |
| 3 2 | 2 2 | 80 | | 0.689310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003727 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003727 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005334 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005578 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005334 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005578 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004385 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004598 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003695 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008264 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005549 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004911 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016309 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008269 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004653 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005635 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007398 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009356 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004911 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016309 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007398 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008269 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009356 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004385 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004598 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003695 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008264 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004653 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005635 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005549 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005430 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004941 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004067 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004544 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004210 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.004526 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004067 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004988 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004544 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004210 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.004526 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007923 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004048 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004941 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006511 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007923 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004805 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004048 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005430 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.003819 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006714 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003979 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005811 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004421 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006030 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004933 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004588 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006264 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005358 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004074 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006024 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003821 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007184 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005964 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005193 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004020 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004397 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015828 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004695 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006690 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005920 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004201 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004024 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004560 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004664 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004086 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005352 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006383 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005813 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008438 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006254 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010698 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004236 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006057 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008633 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003858 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004279 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005384 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009044 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004366 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003829 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.003819 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006714 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003979 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005811 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004421 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006030 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004933 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004588 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006264 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004695 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006690 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005920 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004201 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005358 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004074 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006024 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003821 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007184 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004366 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003829 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004397 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005352 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008633 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003858 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004024 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004560 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004664 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006383 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005813 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008438 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006254 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010698 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004236 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006057 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005384 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009044 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015828 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004279 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005964 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005193 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004020 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.003689
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 : -460.4613088105275551
Iter. 1: Coupled cluster CC3 energy : -460.4717767742784531
Iter. 2: Coupled cluster CC3 energy : -460.4721417578799674
Iter. 3: Coupled cluster CC3 energy : -460.4722979349275533
Iter. 4: Coupled cluster CC3 energy : -460.4723022863332744
Iter. 5: Coupled cluster CC3 energy : -460.4722985107584350
Iter. 6: Coupled cluster CC3 energy : -460.4722987602290800
Iter. 7: Coupled cluster CC3 energy : -460.4722988329055511
Iter. 8: Coupled cluster CC3 energy : -460.4722988159583679
Iter. 9: Coupled cluster CC3 energy : -460.4722988164012918
CC3 energy converged to within 0.10D-07 is -460.472298816401
Final 2-norm of the CC vector function: 1.60432496D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.4613088105
Total CC3 energy: -460.4722988164
+--------------------------------------------+
! 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= 0.558513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5037044138 13.7064943312
2 0.5129659598 13.9585138182
3 0.5574370291 15.1686331723
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.968594402637223
@@ 1 2 -459.959332856623064
@@ 1 3 -459.914861787278994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
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 | | 0.895022 |
| 1 1 | 4 5 | 176 | | 0.201053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054485 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047561 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055568 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0565 %
Double Excitation Contribution : 3.9435 %
||T1||/||T2|| : 4.9354
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 | | 0.688387 |
| 3 3 | 1 2 | 285 | | -0.688387 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060234 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
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 | | 0.686358 |
| 3 3 | 2 2 | 286 | | -0.686358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013981 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012186 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.018114 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008954 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.008976 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012079 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009442 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010981 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013545 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009232 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012031 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015887 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010824 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.010140 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013981 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012186 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.018114 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008954 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.008976 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012079 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009442 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010981 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013545 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009232 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012031 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015887 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010824 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.010140 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033173 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015158 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010957 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029012 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017898 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010949 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.023213 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011724 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023598 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023598 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010461 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010461 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033173 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015158 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010957 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029012 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017898 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010949 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.023213 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011724 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008380 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032187 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013345 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009274 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.012041 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010350 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010410 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012807 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011944 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.015275 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018458 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010644 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011794 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.011321 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011054 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008317 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033969 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016626 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015947 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.020213 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009890 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011270 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008696 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008774 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010759 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016063 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022870 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022680 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008380 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032187 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013345 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009274 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.012041 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010350 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033969 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016626 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015947 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.020213 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010410 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012807 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011944 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.015275 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018458 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010644 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011794 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.011321 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011054 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008317 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022680 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009890 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011270 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008696 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008774 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010759 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016063 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022870 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021869 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012520 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012651 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.013348 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021869 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012520 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012651 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.013348 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008246 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017753 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009944 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009944 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012622 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012622 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008246 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.008060
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= 0.557437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503705 13.706504
2 0.512966 13.958527
3 0.557438 15.168657
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.914860929774250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
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 | | 0.895022 |
| 1 1 | 4 5 | 176 | | 0.201053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054485 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047561 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055568 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0565 %
Double Excitation Contribution : 3.9435 %
||T1||/||T2|| : 4.9354
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 | | 0.688387 |
| 3 3 | 1 2 | 285 | | -0.688387 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060234 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
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 | | 0.686358 |
| 3 3 | 2 2 | 286 | | -0.686358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013982 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012186 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.018114 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008954 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.008976 |
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012079 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009442 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010981 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013545 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009232 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012031 |
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015887 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010824 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.010140 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013982 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012186 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.018114 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008954 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.008976 |
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012079 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009442 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010981 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013545 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009232 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012031 |
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015887 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010824 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.010140 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033173 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015158 |
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010957 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029012 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017898 |
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010949 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.023213 |
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011724 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023598 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023598 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010461 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010461 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033173 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015158 |
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010957 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029012 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017898 |
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010949 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.023213 |
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011724 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008380 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032187 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013345 |
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009274 |
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.012041 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010350 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010410 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012807 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011944 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.015275 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018458 |
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010644 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011794 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.011321 |
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011054 |
| 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008317 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033969 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016626 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015947 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.020213 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009890 |
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011270 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008696 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008774 |
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010759 |
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016063 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022870 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022680 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008380 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032187 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013345 |
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009274 |
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.012041 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010350 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033969 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016626 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015947 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.020213 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010410 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012807 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011944 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.015275 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018458 |
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010644 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011794 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.011321 |
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011054 |
| 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008317 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022680 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009890 |
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011270 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008696 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008774 |
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010759 |
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016063 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022870 |
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021869 |
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012520 |
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012651 |
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.013348 |
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021869 |
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012520 |
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012651 |
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.013348 |
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008246 |
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017753 |
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009944 |
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009944 |
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012622 |
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012622 |
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008246 |
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.008060
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= 0.512966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503759 13.707976
2 0.513022 13.960040
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.959276768209293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3997 %
Double Excitation Contribution : 5.6003 %
||T1||/||T2|| : 4.1056
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 | | 0.895131 |
| 1 1 | 4 5 | 176 | | 0.201092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054354 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047460 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055325 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0679 %
Double Excitation Contribution : 3.9321 %
||T1||/||T2|| : 4.9428
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 | | 0.688429 |
| 3 3 | 1 2 | 285 | | -0.688429 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039659
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503770 13.708288
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.968528481794010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4033 %
Double Excitation Contribution : 5.5967 %
||T1||/||T2|| : 4.1070
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 | | 0.895152 |
| 1 1 | 4 5 | 176 | | 0.201087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054329 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047446 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055292 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.194323
Printed all double excitations greater than 0.047315
--------------------------
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= 0.503635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4560730589 12.4103792338
2 0.4832939284 13.1510967713
3 0.5019698803 13.6592952740
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.016225757492123
@@ 1 2 -459.989004888029513
@@ 1 3 -459.970328936124190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7135 %
Double Excitation Contribution (+/-): 0.2855 % / 1.0010 %
||T1||/||T2|| : 8.7595
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 | | 0.763176 |
| 1 1 | 2 5 | 174 | | 0.299450 |
| 1 1 | 3 5 | 175 | | -0.346038 |
| 1 1 | 4 5 | 176 | | 0.344770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005292 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011801 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004888 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011152 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018690 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011903 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012282 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006902 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005262 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005463 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007678 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006768 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004942 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007802 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007408 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005189 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004646 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009655 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005129 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007523 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006112 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007997 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012217 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009837 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006823 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009626 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005018 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006235 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009260 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005312 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008881 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018644 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008447 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008327 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005140 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008448 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009573 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018028 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020925 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013012 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008534 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009672 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004961 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006137 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004639 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005903 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006355 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005688 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008882 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006564 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008881 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018644 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008447 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008327 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005140 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008448 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009573 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018028 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020925 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013012 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008534 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009672 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004961 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006137 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004639 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005903 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006355 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005688 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008882 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006564 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005055 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008435 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005391 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005169 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006341 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004832 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005680 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007479 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006396 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006240 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005680 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005688 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006240 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004697 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012580 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005579 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005479 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004939 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012580 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005479 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004939 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005055 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005680 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005688 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006240 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008435 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005391 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005169 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006341 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004832 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005680 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007479 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006396 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006240 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012580 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005479 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004939 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004697 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012580 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005579 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005479 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.004537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0832 %
Double Excitation Contribution (+/-): 0.3628 % / 0.5540 %
||T1||/||T2|| : 10.3958
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 | | 0.680888 |
| 3 3 | 1 2 | 285 | | 0.680888 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2260 % / 0.9617 %
||T1||/||T2|| : 9.1211
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 | | -0.693886 |
| 3 3 | 1 2 | 285 | | 0.693886 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
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= 0.501970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456072 12.410351
2 0.483293 13.151084
3 0.501969 13.659280
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 -459.970329513153843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7135 %
Double Excitation Contribution (+/-): 0.2855 % / 1.0010 %
||T1||/||T2|| : 8.7595
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 | | 0.763176 |
| 1 1 | 2 5 | 174 | | 0.299450 |
| 1 1 | 3 5 | 175 | | -0.346038 |
| 1 1 | 4 5 | 176 | | 0.344770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005292 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011801 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004888 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011152 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018690 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011903 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012282 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006902 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005262 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005463 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007678 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006768 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004942 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007802 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007408 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005189 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004646 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009655 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005129 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007523 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006112 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007997 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012217 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009837 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006823 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009626 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005018 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006235 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009260 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005312 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008881 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018644 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008447 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008327 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005140 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008448 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009573 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018028 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020925 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013012 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008534 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009672 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004961 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006137 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004639 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005903 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006355 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005688 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008882 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006564 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008881 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018644 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008447 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008327 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005140 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008448 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009573 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018028 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020925 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013012 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008534 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009672 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004961 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006137 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004639 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005903 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006355 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005688 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008882 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006564 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005055 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008435 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005391 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005169 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006341 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004832 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005680 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007479 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006396 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006240 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005680 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005688 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006240 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004697 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012580 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005579 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005479 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004939 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012580 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005479 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004939 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005055 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005680 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005688 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006240 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008435 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005391 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005169 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006341 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004832 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005680 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007479 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006396 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006240 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012580 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005479 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004939 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004697 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012580 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005579 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005479 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.004537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0832 %
Double Excitation Contribution (+/-): 0.3628 % / 0.5540 %
||T1||/||T2|| : 10.3958
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 | | 0.680888 |
| 3 3 | 1 2 | 285 | | 0.680888 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2260 % / 0.9617 %
||T1||/||T2|| : 9.1211
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 | | -0.693886 |
| 3 3 | 1 2 | 285 | | 0.693886 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
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= 0.483293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456088 12.410792
2 0.483288 13.150947
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.989010386120015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7150 %
Double Excitation Contribution (+/-): 0.2851 % / 0.9999 %
||T1||/||T2|| : 8.7649
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 | | 0.763205 |
| 1 1 | 2 5 | 174 | | 0.299445 |
| 1 1 | 3 5 | 175 | | -0.346021 |
| 1 1 | 4 5 | 176 | | 0.344760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005289 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011790 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004885 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011145 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018678 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011895 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012275 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006901 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005261 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005462 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007676 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006766 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004941 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007798 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007405 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005186 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004644 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009652 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005127 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007519 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006110 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007989 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012206 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009829 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006820 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009623 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005016 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006231 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009256 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005310 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008873 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018631 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004577 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008446 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008324 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005137 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008444 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009569 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018002 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020896 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013000 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008530 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009668 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004956 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006132 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004633 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005898 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006352 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005685 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008876 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006559 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008873 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018631 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004577 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008446 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008324 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005137 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008444 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009569 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018002 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020896 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013000 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008530 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009668 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004956 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006132 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004633 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005898 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006352 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005685 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008876 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006559 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005053 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008430 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005390 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005165 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006336 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004830 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005676 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007473 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006394 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006236 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005676 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005685 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006236 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004695 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012570 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005577 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005476 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004936 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012570 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005476 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004936 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005053 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005676 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005685 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006236 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008430 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005390 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005165 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006336 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004830 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005676 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007473 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006394 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006236 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012570 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005476 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004936 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004695 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012570 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005577 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005476 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.004534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0832 %
Double Excitation Contribution (+/-): 0.3628 % / 0.5540 %
||T1||/||T2|| : 10.3958
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 | | 0.680887 |
| 3 3 | 1 2 | 285 | | 0.680887 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019150
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456112 12.411448
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.016186483130298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7174 %
Double Excitation Contribution (+/-): 0.2845 % / 0.9981 %
||T1||/||T2|| : 8.7732
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 | | 0.763243 |
| 1 1 | 2 5 | 174 | | 0.299435 |
| 1 1 | 3 5 | 175 | | -0.346006 |
| 1 1 | 4 5 | 176 | | 0.344752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005286 |
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011775 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004880 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011135 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018661 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011885 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012265 |
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006899 |
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005259 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005461 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007674 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006762 |
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004938 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007791 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007400 |
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005183 |
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004642 |
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009646 |
| 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005124 |
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007514 |
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006108 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007979 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012189 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009817 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006817 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009619 |
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004865 |
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005015 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006226 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009251 |
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005308 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008863 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018612 |
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008445 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008318 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005133 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008438 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009562 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.017959 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020850 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.012980 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008524 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009662 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004947 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006123 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004624 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005892 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006345 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005681 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008867 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006551 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008863 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018612 |
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008445 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008318 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005133 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008438 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009562 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.017959 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020850 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.012980 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008524 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009662 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004947 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006123 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004624 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005892 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006345 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005681 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008867 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006551 |
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005050 |
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008423 |
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005388 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005157 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006328 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004825 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005670 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007464 |
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006390 |
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006232 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005670 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005681 |
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006232 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004689 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012550 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005572 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004708 |
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005231 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005470 |
| 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004931 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012550 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004708 |
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005231 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005470 |
| 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004931 |
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005050 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005670 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005681 |
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006232 |
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008423 |
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005388 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005157 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006328 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004825 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005670 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007464 |
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006390 |
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006232 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012550 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005470 |
| 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004931 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004708 |
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005231 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004689 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012550 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005572 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004708 |
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005231 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005470 |
| 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.004530
*******************************************************************************
--------------------------
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= 0.480568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3394086295 9.2357786210
2 0.4282061239 11.6520813589
3 0.4779014496 13.0043599586
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.132890186918360
@@ 2 2 -460.044092692487311
@@ 2 3 -459.994397366837518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1464 %
Double Excitation Contribution : 4.8536 %
||T1||/||T2|| : 4.4276
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 | | 0.914999 |
| 1 2 | 4 2 | 162 | | 0.242952 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075701 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4106 %
Double Excitation Contribution : 4.5894 %
||T1||/||T2|| : 4.5595
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 | | 0.248268 |
| 1 2 | 2 2 | 160 | | -0.537010 |
| 1 2 | 3 2 | 161 | | 0.742374 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1563 %
Double Excitation Contribution : 4.8437 %
||T1||/||T2|| : 4.4323
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 | | 0.780973 |
| 1 2 | 3 2 | 161 | | 0.568726 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056800 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058689 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049286 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195096
Printed all double excitations greater than 0.044017
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= 0.477901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339410 9.235817
2 0.428208 11.652139
3 0.477903 13.004400
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.994395910968137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1464 %
Double Excitation Contribution : 4.8536 %
||T1||/||T2|| : 4.4276
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 | | 0.915002 |
| 1 2 | 4 2 | 162 | | 0.242950 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075702 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4106 %
Double Excitation Contribution : 4.5894 %
||T1||/||T2|| : 4.5595
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 | | 0.248256 |
| 1 2 | 2 2 | 160 | | -0.537016 |
| 1 2 | 3 2 | 161 | | 0.742372 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1563 %
Double Excitation Contribution : 4.8437 %
||T1||/||T2|| : 4.4323
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 | | 0.780967 |
| 1 2 | 3 2 | 161 | | 0.568734 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056800 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058689 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049286 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195096
Printed all double excitations greater than 0.044017
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= 0.428208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339472 9.237511
2 0.428270 11.653823
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.044028679205780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1654 %
Double Excitation Contribution : 4.8346 %
||T1||/||T2|| : 4.4367
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 | | 0.915145 |
| 1 2 | 4 2 | 162 | | 0.242877 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075433 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4245 %
Double Excitation Contribution : 4.5755 %
||T1||/||T2|| : 4.5668
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 | | 0.248225 |
| 1 2 | 2 2 | 160 | | -0.537087 |
| 1 2 | 3 2 | 161 | | 0.742429 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339578 9.240391
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339578 9.240389
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.132720740716820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1956 %
Double Excitation Contribution : 4.8044 %
||T1||/||T2|| : 4.4513
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 | | 0.915348 |
| 1 2 | 4 2 | 162 | | 0.242825 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075010 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043838
*******************************************************************************
--------------------------
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= 0.472697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3219541238 8.7608173608
2 0.4011721991 10.9164508443
3 0.4705821312 12.8051911735
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.150344692598367
@@ 2 2 -460.071126617292236
@@ 2 3 -460.001716685235692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6884 %
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
||T1||/||T2|| : 8.6742
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 | | 0.877321 |
| 1 2 | 2 2 | 160 | | 0.261581 |
| 1 2 | 3 2 | 161 | | -0.219317 |
| 1 2 | 4 2 | 162 | | 0.303381 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034037 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
||T1||/||T2|| : 9.2831
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 | | 0.366275 |
| 1 2 | 2 2 | 160 | | -0.460119 |
| 1 2 | 3 2 | 161 | | 0.767421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006225 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004450 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004452 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005244 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005438 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006918 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005069 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004891 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006654 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008532 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004770 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011598 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009130 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005103 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008947 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006600 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006608 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011164 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006077 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005594 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014314 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011554 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006909 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004968 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008554 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005510 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004752 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005751 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017903 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008930 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007947 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005809 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005473 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004353 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008780 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004720 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006848 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005409 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008252 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004382 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006566 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005050 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006338 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006384 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007474 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005188 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008074 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017768 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007112 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008393 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013767 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018749 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006828 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008570 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006801 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007990 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011217 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008508 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006187 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004391 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012720 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011068 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006918 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005974 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004659 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007138 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018921 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004508 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005015 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009427 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005809 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007317 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009073 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006618 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015125 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006405 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004399 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008310 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005463 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004610 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005405 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013380 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004792 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004420 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005447 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004843 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004995 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004974 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005491 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006557 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006081 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007317 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009073 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006618 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015125 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004399 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008310 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005188 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008074 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008252 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006345 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005141 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004347 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006918 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006405 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004659 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004968 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006876 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004447 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004785 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005809 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004560 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007811 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004805 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004502 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005034 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006206 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004290 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
||T1||/||T2|| : 8.4240
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 | | 0.820488 |
| 1 2 | 3 2 | 161 | | 0.532867 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025649 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029590 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.035767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
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= 0.470582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321953 8.760780
2 0.401171 10.916430
3 0.470581 12.805151
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 -460.001718174177597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6884 %
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
||T1||/||T2|| : 8.6742
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 | | 0.877328 |
| 1 2 | 2 2 | 160 | | 0.261572 |
| 1 2 | 3 2 | 161 | | -0.219305 |
| 1 2 | 4 2 | 162 | | 0.303380 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034037 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
||T1||/||T2|| : 9.2832
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 | | 0.366258 |
| 1 2 | 2 2 | 160 | | -0.460127 |
| 1 2 | 3 2 | 161 | | 0.767423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006225 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004450 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004452 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005244 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005438 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006918 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005069 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004890 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006654 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008531 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004770 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011597 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009129 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005103 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008947 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006601 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006608 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011164 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006077 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005594 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014314 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011554 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006909 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004968 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008554 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005510 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004752 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005751 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017903 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008930 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007947 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005809 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005473 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004353 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008779 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004719 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006848 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005409 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008252 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004382 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006566 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005050 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006339 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006384 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007474 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005189 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008074 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017768 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007112 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008393 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013767 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018749 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006827 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008570 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006801 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007990 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011217 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008508 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006187 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004391 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012720 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011068 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006918 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005974 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004659 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007138 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018921 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004508 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005015 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009427 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005809 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007317 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009073 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006618 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015125 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006405 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004399 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008310 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005463 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004610 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005405 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013381 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004792 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004420 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005447 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004843 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004995 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004974 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005491 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006557 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006081 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007317 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009073 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006618 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015125 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004399 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008310 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005189 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008074 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008252 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006344 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005141 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004347 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006918 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006405 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004659 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004968 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006875 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004447 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004785 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005809 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004560 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007811 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004805 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004502 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005034 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006205 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004290 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
||T1||/||T2|| : 8.4240
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 | | 0.820485 |
| 1 2 | 3 2 | 161 | | 0.532873 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025648 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029590 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.035767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
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= 0.401171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322024 8.762708
2 0.401235 10.918156
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.071063960236017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6955 %
Double Excitation Contribution (+/-): 0.2696 % / 1.0349 %
||T1||/||T2|| : 8.6981
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 | | 0.877424 |
| 1 2 | 2 2 | 160 | | 0.261526 |
| 1 2 | 3 2 | 161 | | -0.219232 |
| 1 2 | 4 2 | 162 | | 0.303310 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033868 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8584 %
Double Excitation Contribution (+/-): 0.2379 % / 0.9037 %
||T1||/||T2|| : 9.3056
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 | | 0.366208 |
| 1 2 | 2 2 | 160 | | -0.460172 |
| 1 2 | 3 2 | 161 | | 0.767453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005958 |
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006209 |
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004443 |
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004450 |
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004643 |
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 |
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005227 |
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005426 |
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007387 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005422 |
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011776 |
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006705 |
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006916 |
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005054 |
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004879 |
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006642 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008463 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004747 |
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011535 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009087 |
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005095 |
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008927 |
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006591 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006567 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011104 |
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006050 |
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005587 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014234 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011496 |
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006884 |
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004958 |
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008539 |
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005502 |
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004751 |
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005750 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017844 |
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008914 |
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007940 |
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005806 |
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005471 |
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004345 |
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008745 |
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004703 |
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006829 |
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005393 |
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008225 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004359 |
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006551 |
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005042 |
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006329 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006371 |
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007462 |
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005187 |
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008071 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017662 |
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007080 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008381 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013654 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018621 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006786 |
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008519 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006786 |
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007975 |
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011173 |
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008483 |
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006179 |
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004388 |
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012689 |
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011054 |
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006907 |
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005971 |
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004656 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007100 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018838 |
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004496 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005008 |
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009415 |
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005806 |
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007301 |
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009062 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006609 |
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015105 |
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006399 |
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004389 |
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008294 |
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005445 |
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004600 |
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005395 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013330 |
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004774 |
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004409 |
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005444 |
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004836 |
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004991 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004965 |
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005482 |
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006544 |
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006074 |
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007301 |
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009062 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006609 |
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015105 |
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004389 |
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008294 |
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005187 |
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008071 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008225 |
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006325 |
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005134 |
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004342 |
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006907 |
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006399 |
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004656 |
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004958 |
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006857 |
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004437 |
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004780 |
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005806 |
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004558 |
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007789 |
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004789 |
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004495 |
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005027 |
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006187 |
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004283 |
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.004274
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322101 8.764807
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.150198088181128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2678 % / 1.0293 %
||T1||/||T2|| : 8.7231
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 | | 0.877511 |
| 1 2 | 2 2 | 160 | | 0.261489 |
| 1 2 | 3 2 | 161 | | -0.219142 |
| 1 2 | 4 2 | 162 | | 0.303273 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033695 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
*******************************************************************************
--------------------------
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= 0.480568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3394086295 9.2357786210
2 0.4282061239 11.6520813589
3 0.4779014496 13.0043599586
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.132890186918246
@@ 3 2 -460.044092692487311
@@ 3 3 -459.994397366837802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1464 %
Double Excitation Contribution : 4.8536 %
||T1||/||T2|| : 4.4276
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 | | 0.914999 |
| 1 3 | 4 2 | 184 | | 0.242952 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075701 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4106 %
Double Excitation Contribution : 4.5894 %
||T1||/||T2|| : 4.5595
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 | | 0.248268 |
| 1 3 | 2 2 | 182 | | -0.537010 |
| 1 3 | 3 2 | 183 | | 0.742374 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1563 %
Double Excitation Contribution : 4.8437 %
||T1||/||T2|| : 4.4323
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 | | 0.780973 |
| 1 3 | 3 2 | 183 | | 0.568726 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056800 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069558 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049286 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195096
Printed all double excitations greater than 0.044017
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= 0.477901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339410 9.235817
2 0.428208 11.652139
3 0.477903 13.004400
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.994395910967853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1464 %
Double Excitation Contribution : 4.8536 %
||T1||/||T2|| : 4.4276
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 | | 0.915002 |
| 1 3 | 4 2 | 184 | | 0.242950 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075702 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4106 %
Double Excitation Contribution : 4.5894 %
||T1||/||T2|| : 4.5595
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 | | 0.248256 |
| 1 3 | 2 2 | 182 | | -0.537016 |
| 1 3 | 3 2 | 183 | | 0.742372 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1563 %
Double Excitation Contribution : 4.8437 %
||T1||/||T2|| : 4.4323
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 | | 0.780967 |
| 1 3 | 3 2 | 183 | | 0.568734 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056800 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069557 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049286 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195096
Printed all double excitations greater than 0.044017
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= 0.428208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339472 9.237511
2 0.428270 11.653823
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.044028679205894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1654 %
Double Excitation Contribution : 4.8346 %
||T1||/||T2|| : 4.4367
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 | | 0.915145 |
| 1 3 | 4 2 | 184 | | 0.242877 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075433 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4245 %
Double Excitation Contribution : 4.5755 %
||T1||/||T2|| : 4.5668
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 | | 0.248225 |
| 1 3 | 2 2 | 182 | | -0.537087 |
| 1 3 | 3 2 | 183 | | 0.742429 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339578 9.240391
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339578 9.240389
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.132720740716763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1956 %
Double Excitation Contribution : 4.8044 %
||T1||/||T2|| : 4.4513
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 | | 0.915348 |
| 1 3 | 4 2 | 184 | | 0.242825 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075010 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043838
*******************************************************************************
--------------------------
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= 0.472697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3219541238 8.7608173608
2 0.4011721991 10.9164508443
3 0.4705821312 12.8051911735
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.150344692598196
@@ 3 2 -460.071126617292180
@@ 3 3 -460.001716685235692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6884 %
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
||T1||/||T2|| : 8.6742
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 | | 0.877321 |
| 1 3 | 2 2 | 182 | | 0.261581 |
| 1 3 | 3 2 | 183 | | -0.219317 |
| 1 3 | 4 2 | 184 | | 0.303381 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034037 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
||T1||/||T2|| : 9.2831
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 | | 0.366275 |
| 1 3 | 2 2 | 182 | | -0.460119 |
| 1 3 | 3 2 | 183 | | 0.767421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006225 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004450 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004452 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007317 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009073 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006618 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015125 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004399 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008310 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005188 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008074 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005438 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005244 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006918 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006345 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005141 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004347 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005069 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004891 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006654 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017768 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007112 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008393 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011164 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006077 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005594 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013380 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004792 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004420 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005447 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012720 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011068 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006918 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005974 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004659 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014314 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011554 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006909 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004968 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008554 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005510 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004752 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005751 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004353 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004399 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008310 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004843 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004995 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004382 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006566 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005050 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004974 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005491 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006557 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006081 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007474 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008532 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004770 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011598 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009130 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005103 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005409 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018749 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008570 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007990 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008947 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006600 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011217 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008508 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006187 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004391 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018921 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009427 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005809 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017903 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008930 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007947 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005809 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005473 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008780 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004720 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006848 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007317 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009073 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006618 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015125 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006405 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005405 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006338 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005188 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008074 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006918 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006405 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004659 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004968 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005809 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013767 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006608 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007138 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008252 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007811 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005463 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004805 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004502 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004508 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005034 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006876 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008252 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006206 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006828 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004447 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004610 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006384 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004290 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006801 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005015 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004785 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005809 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
||T1||/||T2|| : 8.4240
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 | | 0.820488 |
| 1 3 | 3 2 | 183 | | 0.532867 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029590 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.035767 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
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= 0.470582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321953 8.760780
2 0.401171 10.916430
3 0.470581 12.805151
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 -460.001718174177427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6884 %
Double Excitation Contribution (+/-): 0.2714 % / 1.0402 %
||T1||/||T2|| : 8.6742
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 | | 0.877328 |
| 1 3 | 2 2 | 182 | | 0.261572 |
| 1 3 | 3 2 | 183 | | -0.219305 |
| 1 3 | 4 2 | 184 | | 0.303380 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034037 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.2393 % / 0.9078 %
||T1||/||T2|| : 9.2832
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 | | 0.366258 |
| 1 3 | 2 2 | 182 | | -0.460127 |
| 1 3 | 3 2 | 183 | | 0.767423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006225 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004450 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004452 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007317 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009073 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006618 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015125 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004399 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008310 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005189 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008074 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005438 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005244 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007395 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005430 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011793 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006718 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006918 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006344 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005141 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004347 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005069 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004890 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006654 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017768 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007112 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008393 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011164 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006077 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005594 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013381 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004792 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004420 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005447 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012720 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011068 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006918 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005974 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004659 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014314 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011554 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006909 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004968 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008554 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005510 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004752 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005751 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004353 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004399 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008310 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004843 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004995 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004382 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006566 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005050 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004974 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005491 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006557 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006081 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007474 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008531 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004770 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011597 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009129 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005103 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005409 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018749 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008570 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007990 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008947 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006601 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011217 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008508 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006187 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004391 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018921 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009427 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005809 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017903 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008930 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007947 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005809 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005473 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008779 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004719 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006848 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007317 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009073 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006618 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015125 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006405 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005405 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006339 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005189 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008074 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006918 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006405 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004659 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004968 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005809 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013767 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006608 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007138 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008252 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007811 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005463 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004805 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004502 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004508 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005034 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006875 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008252 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006205 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006827 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004447 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004610 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006384 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004290 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006801 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005015 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004785 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005809 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.004284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.2968 % / 1.0928 %
||T1||/||T2|| : 8.4240
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 | | 0.820485 |
| 1 3 | 3 2 | 183 | | 0.532873 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029590 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.035767 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
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= 0.401171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322024 8.762708
2 0.401235 10.918156
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.071063960235961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6955 %
Double Excitation Contribution (+/-): 0.2696 % / 1.0349 %
||T1||/||T2|| : 8.6981
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 | | 0.877424 |
| 1 3 | 2 2 | 182 | | 0.261526 |
| 1 3 | 3 2 | 183 | | -0.219232 |
| 1 3 | 4 2 | 184 | | 0.303310 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033868 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8584 %
Double Excitation Contribution (+/-): 0.2379 % / 0.9037 %
||T1||/||T2|| : 9.3056
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 | | 0.366208 |
| 1 3 | 2 2 | 182 | | -0.460172 |
| 1 3 | 3 2 | 183 | | 0.767453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005958 |
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006209 |
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004443 |
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004450 |
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004643 |
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007301 |
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009062 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006609 |
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015105 |
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004389 |
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008294 |
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005187 |
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008071 |
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 |
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005426 |
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005227 |
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007387 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005422 |
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011776 |
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006705 |
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006916 |
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006325 |
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005134 |
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004342 |
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005054 |
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004879 |
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006642 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017662 |
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007080 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008381 |
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011104 |
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006050 |
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005587 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013330 |
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004774 |
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004409 |
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005444 |
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012689 |
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011054 |
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006907 |
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005971 |
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004656 |
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014234 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011496 |
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006884 |
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004958 |
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008539 |
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005502 |
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004751 |
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005750 |
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004345 |
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004389 |
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008294 |
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004836 |
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004991 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004359 |
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006551 |
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005042 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004965 |
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005482 |
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006544 |
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006074 |
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007462 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008463 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004747 |
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011535 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009087 |
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005095 |
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005393 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018621 |
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008519 |
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007975 |
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008927 |
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006591 |
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011173 |
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008483 |
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006179 |
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004388 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018838 |
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009415 |
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005806 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017844 |
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008914 |
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007940 |
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005806 |
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005471 |
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008745 |
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004703 |
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006829 |
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007301 |
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009062 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006609 |
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015105 |
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006399 |
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005395 |
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006329 |
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005187 |
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008071 |
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006907 |
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006399 |
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004656 |
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004958 |
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005806 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013654 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006567 |
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007100 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008225 |
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007789 |
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005445 |
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004789 |
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004495 |
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004496 |
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005027 |
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006857 |
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008225 |
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006187 |
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006786 |
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004437 |
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004600 |
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006371 |
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004283 |
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006786 |
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005008 |
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004780 |
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005806 |
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.004274
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322101 8.764807
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.150198088181014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2678 % / 1.0293 %
||T1||/||T2|| : 8.7231
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 | | 0.877511 |
| 1 3 | 2 2 | 182 | | 0.261489 |
| 1 3 | 3 2 | 183 | | -0.219142 |
| 1 3 | 4 2 | 184 | | 0.303273 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033695 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
*******************************************************************************
--------------------------
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= 0.553619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5129719351 13.9586764150
2 0.5164968292 14.0545936620
3 0.5525298398 15.0351017570
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.959326881300683
@@ 4 2 -459.955801987224447
@@ 4 3 -459.919768976648129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2711 %
Double Excitation Contribution : 4.7289 %
||T1||/||T2|| : 4.4885
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 | | 0.685567 |
| 3 2 | 1 2 | 79 | | 0.685567 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063887 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056071 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056071 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4487 %
Double Excitation Contribution : 4.5513 %
||T1||/||T2|| : 4.5795
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 | | -0.685271 |
| 3 2 | 1 2 | 79 | | 0.685271 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053425 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053425 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053425 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7253 %
Double Excitation Contribution : 4.2747 %
||T1||/||T2|| : 4.7322
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 | | -0.683794 |
| 3 2 | 2 2 | 80 | | 0.683794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010108 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011227 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010108 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011227 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009898 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012700 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012094 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.014797 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034793 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010695 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016887 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034793 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016887 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011474 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017346 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008407 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020406 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017346 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020406 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034793 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017346 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016887 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020406 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009898 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012700 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011474 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012094 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.014797 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034793 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017346 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010695 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008407 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016887 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020406 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.008407 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010002 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.009942 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009380 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016434 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.008407 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.008407 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010002 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010002 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.009942 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.009942 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009380 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009380 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.008407 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010002 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.009942 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009380 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016434 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016434 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016434 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012788 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009804 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010804 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012938 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010724 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009651 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012788 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.011967 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013526 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015747 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018644 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018348 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013277 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022224 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012619 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012938 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008380 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036930 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009814 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015039 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015529 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018348 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012720 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009106 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009306 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022224 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012619 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012938 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012788 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008372 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.013816 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012479 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018052 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022224 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008774 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012619 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020178 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009814 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011511 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018348 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009648 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018348 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008372 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008380 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009804 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010804 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012938 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010724 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009651 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012788 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015039 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015529 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018348 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012720 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.011967 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013526 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015747 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009648 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018348 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018348 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013277 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020178 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009814 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009106 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009306 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.013816 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012479 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018052 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022224 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008774 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012619 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011511 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018348 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036930 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009814 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018644 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.008270
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= 0.552530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512973 13.958699
2 0.516497 14.054611
3 0.552531 15.035125
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 -459.919768119826585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2711 %
Double Excitation Contribution : 4.7289 %
||T1||/||T2|| : 4.4885
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 | | 0.685567 |
| 3 2 | 1 2 | 79 | | 0.685567 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063887 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056071 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056071 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4487 %
Double Excitation Contribution : 4.5513 %
||T1||/||T2|| : 4.5795
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 | | -0.685271 |
| 3 2 | 1 2 | 79 | | 0.685271 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053425 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053425 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053425 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7253 %
Double Excitation Contribution : 4.2747 %
||T1||/||T2|| : 4.7322
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 | | -0.683794 |
| 3 2 | 2 2 | 80 | | 0.683794 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010108 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011227 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010108 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011227 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009898 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012700 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012094 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.014797 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034793 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010695 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016887 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034793 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016887 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011474 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017346 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008407 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020406 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017346 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020406 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034793 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017346 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016887 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020406 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009898 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012700 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011474 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012094 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.014797 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034793 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017346 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010695 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008407 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016887 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020406 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.008406 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010002 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.009942 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009380 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016434 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.008406 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.008406 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010002 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010002 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.009942 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.009942 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009380 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009380 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.008406 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010002 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.009942 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009380 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016434 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016434 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016434 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012788 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009804 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010804 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012938 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010724 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009651 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012788 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.011967 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013526 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015747 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018644 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018348 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013277 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022224 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012619 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012938 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008380 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036930 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009814 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015039 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015529 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018348 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012720 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009106 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009306 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022224 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012619 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012938 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012788 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008372 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.013816 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012479 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018052 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022224 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008774 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012619 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020178 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009814 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011511 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018348 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009648 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018348 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008372 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008380 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009804 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010804 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012938 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010724 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009651 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012788 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015039 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015529 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018348 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012720 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.011967 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013526 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015747 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009648 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018348 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018348 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013277 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020178 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009814 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009106 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009306 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.013816 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012479 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018052 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022224 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008774 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012619 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011511 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018348 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036930 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009814 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018644 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.008270
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= 0.516497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513017 13.959912
2 0.516535 14.055636
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.955763670853685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2831 %
Double Excitation Contribution : 4.7169 %
||T1||/||T2|| : 4.4945
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 | | 0.685610 |
| 3 2 | 1 2 | 79 | | 0.685610 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063787 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055947 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055947 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4603 %
Double Excitation Contribution : 4.5397 %
||T1||/||T2|| : 4.5856
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 | | -0.685314 |
| 3 2 | 1 2 | 79 | | 0.685314 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053306 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053306 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053306 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195408
Printed all double excitations greater than 0.042613
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513020 13.959984
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 -459.959278817959671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2831 %
Double Excitation Contribution : 4.7169 %
||T1||/||T2|| : 4.4945
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 | | 0.685610 |
| 3 2 | 1 2 | 79 | | 0.685610 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063787 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055947 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055947 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043437
*******************************************************************************
--------------------------
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= 0.529958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5019450750 13.6586202878
2 0.5174223926 14.0797795241
3 0.5295996112 14.4111384969
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.970353741412850
@@ 4 2 -459.954876423793110
@@ 4 3 -459.942699205233225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8101 %
Double Excitation Contribution (+/-): 0.2264 % / 0.9635 %
||T1||/||T2|| : 9.1125
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 | | 0.693880 |
| 3 2 | 1 2 | 79 | | 0.693880 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5875 %
Double Excitation Contribution (+/-): 0.2446 % / 1.1680 %
||T1||/||T2|| : 8.3543
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 | | -0.696342 |
| 3 2 | 1 2 | 79 | | 0.696342 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031113 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.1714 % / 0.8161 %
||T1||/||T2|| : 10.0136
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 | | 0.689193 |
| 3 2 | 2 2 | 80 | | 0.689193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005502 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005707 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005502 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005707 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004692 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005015 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008867 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005754 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005222 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017494 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008589 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005217 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006022 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008175 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009722 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005222 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017494 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008175 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008589 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009722 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004692 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005015 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008867 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005217 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006022 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005754 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005684 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005219 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005065 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005438 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005044 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005324 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005065 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005941 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005438 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005044 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005324 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008569 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004232 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005219 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007171 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008569 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005150 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004232 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005684 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.004579 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007855 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004794 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006611 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005171 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006710 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005334 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004938 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006492 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005982 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004629 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006625 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004298 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007823 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006705 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005437 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004655 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018024 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005249 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007143 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006165 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004404 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004293 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004819 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004863 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004275 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006504 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007009 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006356 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009100 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006704 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011581 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004448 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006349 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010193 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004398 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004745 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005809 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009380 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.004579 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007855 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004794 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006611 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005171 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006710 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005334 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004938 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006492 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005249 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007143 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006165 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004404 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005982 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004629 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006625 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004298 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007823 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004655 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006504 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010193 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004398 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004293 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004819 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004863 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007009 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006356 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009100 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006704 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011581 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004448 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006349 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005809 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009380 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018024 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004745 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006705 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005437 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.003975
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= 0.529600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501945 13.658617
2 0.517422 14.079775
3 0.529600 14.411139
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 -459.942699184329229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8101 %
Double Excitation Contribution (+/-): 0.2264 % / 0.9635 %
||T1||/||T2|| : 9.1125
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 | | 0.693880 |
| 3 2 | 1 2 | 79 | | 0.693880 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5875 %
Double Excitation Contribution (+/-): 0.2446 % / 1.1680 %
||T1||/||T2|| : 8.3543
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 | | -0.696342 |
| 3 2 | 1 2 | 79 | | 0.696342 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031113 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.1714 % / 0.8161 %
||T1||/||T2|| : 10.0136
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 | | 0.689193 |
| 3 2 | 2 2 | 80 | | 0.689193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005502 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005707 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005502 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005707 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004692 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005015 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008867 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005754 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005222 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017494 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008589 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005217 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006022 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008175 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009722 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005222 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017494 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008175 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008589 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009722 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004692 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005015 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008867 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005217 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006022 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005754 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005684 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005219 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005065 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005438 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005044 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005324 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005065 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005941 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005438 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005044 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005324 |
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008569 |
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004232 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005219 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007171 |
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008569 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005150 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004232 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005684 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.004579 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007855 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004794 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006611 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005171 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006710 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005334 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004938 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006492 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005982 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004629 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006625 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004298 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007823 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006705 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005437 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004655 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018024 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005249 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007143 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006165 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004404 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004293 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004819 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004863 |
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004275 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006504 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007009 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006356 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009100 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006704 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011581 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004448 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006349 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010193 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004398 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004745 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005809 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009380 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.004579 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007855 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004794 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006611 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005171 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006710 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005334 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004938 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006492 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005249 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007143 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006165 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004404 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005982 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004629 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006625 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004298 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007823 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004655 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006504 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010193 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004398 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004293 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004819 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004863 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007009 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006356 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009100 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006704 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011581 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004448 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006349 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005809 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009380 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018024 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004745 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006705 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005437 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 |
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.003975
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= 0.517422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501941 13.658497
2 0.517437 14.080188
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.954861423267630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8101 %
Double Excitation Contribution (+/-): 0.2264 % / 0.9635 %
||T1||/||T2|| : 9.1125
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 | | 0.693880 |
| 3 2 | 1 2 | 79 | | 0.693880 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5888 %
Double Excitation Contribution (+/-): 0.2443 % / 1.1670 %
||T1||/||T2|| : 8.3582
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 | | -0.696349 |
| 3 2 | 1 2 | 79 | | 0.696349 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031094 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023759
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501972 13.659348
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.970327013318183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8122 %
Double Excitation Contribution (+/-): 0.2259 % / 0.9618 %
||T1||/||T2|| : 9.1210
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 | | 0.693888 |
| 3 2 | 1 2 | 79 | | 0.693888 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025604 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0907886517
Total MP2 energy: -460.4464952338
Total CC2 energy: -460.4476567994
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5098231 | 13.87299 | 111893.245 | 96.65 |
| ^1A1 | 2 | 0.5182324 | 14.10182 | 113738.858 | 97.55 |
| ^1A1 | 3 | 0.5634060 | 15.33106 | 123653.323 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4610290 | 12.54524 | 101184.168 | 99.21 |
| ^3A1 | 2 | 0.4856464 | 13.21511 | 106587.073 | 99.37 |
| ^3A1 | 3 | 0.5057893 | 13.76323 | 111007.924 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3433647 | 9.34343 | 75359.841 | 96.81 |
| ^1B1 | 2 | 0.4335958 | 11.79874 | 95163.277 | 97.10 |
| ^1B1 | 3 | 0.4827813 | 13.13715 | 105958.247 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3251434 | 8.84760 | 71360.734 | 99.10 |
| ^3B1 | 2 | 0.4047937 | 11.01500 | 88841.941 | 99.23 |
| ^3B1 | 3 | 0.4745404 | 12.91290 | 104149.574 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3433647 | 9.34343 | 75359.841 | 96.81 |
| ^1B2 | 2 | 0.4335958 | 11.79874 | 95163.277 | 97.10 |
| ^1B2 | 3 | 0.4827813 | 13.13715 | 105958.247 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3251434 | 8.84760 | 71360.734 | 99.10 |
| ^3B2 | 2 | 0.4047937 | 11.01500 | 88841.941 | 99.23 |
| ^3B2 | 3 | 0.4745404 | 12.91290 | 104149.574 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5182323 | 14.10182 | 113738.852 | 97.04 |
| ^1A2 | 2 | 0.5217581 | 14.19776 | 114512.665 | 97.19 |
| ^1A2 | 3 | 0.5595424 | 15.22592 | 122805.357 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5057892 | 13.76322 | 111007.900 | 99.20 |
| ^3A2 | 2 | 0.5229030 | 14.22891 | 114763.937 | 99.08 |
| ^3A2 | 3 | 0.5341280 | 14.53436 | 117227.541 | 99.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9378336561
2 ^1A1 -459.9294244244
3 ^1A1 -459.8842508013
1 ^3A1 -459.9866278044
2 ^3A1 -459.9620103546
3 ^3A1 -459.9418674750
1 ^1B1 -460.1042920981
2 ^1B1 -460.0140610018
3 ^1B1 -459.9648754969
1 ^3B1 -460.1225133698
2 ^3B1 -460.0428631283
3 ^3B1 -459.9731164192
1 ^1B2 -460.1042920981
2 ^1B2 -460.0140610018
3 ^1B2 -459.9648754969
1 ^3B2 -460.1225133698
2 ^3B2 -460.0428631283
3 ^3B2 -459.9731164192
1 ^1A2 -459.9294244526
2 ^1A2 -459.9258987030
3 ^1A2 -459.8881144169
1 ^3A2 -459.9418675872
2 ^3A2 -459.9247538229
3 ^3A2 -459.9135288160
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.4476567994
Total CCSD energy: -460.4613088105
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5063757 | 13.77918 | 111136.609 | 95.52 |
| ^1A1 | 2 | 0.5151969 | 14.01922 | 113072.638 | 96.70 |
| ^1A1 | 3 | 0.5585130 | 15.19791 | 122579.428 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4571764 | 12.44040 | 100338.622 | 98.96 |
| ^3A1 | 2 | 0.4841757 | 13.17509 | 106264.292 | 99.23 |
| ^3A1 | 3 | 0.5036350 | 13.70461 | 110535.111 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3420557 | 9.30781 | 75072.545 | 96.03 |
| ^1B1 | 2 | 0.4301957 | 11.70622 | 94417.051 | 96.12 |
| ^1B1 | 3 | 0.4805677 | 13.07691 | 105472.416 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3236780 | 8.80773 | 71039.106 | 98.94 |
| ^3B1 | 2 | 0.4023416 | 10.94827 | 88303.763 | 99.05 |
| ^3B1 | 3 | 0.4726970 | 12.86274 | 103745.002 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3420557 | 9.30781 | 75072.545 | 96.03 |
| ^1B2 | 2 | 0.4301957 | 11.70622 | 94417.051 | 96.12 |
| ^1B2 | 3 | 0.4805677 | 13.07691 | 105472.416 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3236780 | 8.80773 | 71039.106 | 98.94 |
| ^3B2 | 2 | 0.4023416 | 10.94827 | 88303.763 | 99.05 |
| ^3B2 | 3 | 0.4726970 | 12.86274 | 103745.002 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5151967 | 14.01922 | 113072.614 | 96.07 |
| ^1A2 | 2 | 0.5186860 | 14.11416 | 113838.423 | 96.27 |
| ^1A2 | 3 | 0.5536193 | 15.06475 | 121505.393 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5036342 | 13.70458 | 110534.924 | 99.03 |
| ^3A2 | 2 | 0.5192345 | 14.12909 | 113958.809 | 98.84 |
| ^3A2 | 3 | 0.5299577 | 14.42088 | 116312.273 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9549331553
2 ^1A1 -459.9461119576
3 ^1A1 -459.9027958386
1 ^3A1 -460.0041324078
2 ^3A1 -459.9771330653
3 ^3A1 -459.9576737833
1 ^1B1 -460.1192531224
2 ^1B1 -460.0311130692
3 ^1B1 -459.9807411167
1 ^3B1 -460.1376308262
2 ^3B1 -460.0589672564
3 ^3B1 -459.9886117951
1 ^1B2 -460.1192531224
2 ^1B2 -460.0311130692
3 ^1B2 -459.9807411167
1 ^3B2 -460.1376308262
2 ^3B2 -460.0589672564
3 ^3B2 -459.9886117951
1 ^1A2 -459.9461120700
2 ^1A2 -459.9426227875
3 ^1A2 -459.9076894995
1 ^3A2 -459.9576746370
2 ^3A2 -459.9420742674
3 ^3A2 -459.9313510937
Total SCF energy: -460.0907886517
Total RSTAR energy: -460.4613088105
Total CC3 energy: -460.4722988164
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5037703 | 13.70829 | 110564.807 | 94.40 |
| ^1A1 | 2 | 0.5130220 | 13.96004 | 112595.324 | 96.07 |
| ^1A1 | 3 | 0.5574379 | 15.16866 | 122343.474 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4561123 | 12.41145 | 100105.085 | 98.72 |
| ^3A1 | 2 | 0.4832884 | 13.15095 | 106069.549 | 99.08 |
| ^3A1 | 3 | 0.5019693 | 13.65928 | 110169.527 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3395781 | 9.24039 | 74528.772 | 95.20 |
| ^1B1 | 2 | 0.4282701 | 11.65382 | 93994.430 | 95.42 |
| ^1B1 | 3 | 0.4779029 | 13.00440 | 104887.563 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3221007 | 8.76481 | 70692.938 | 98.70 |
| ^3B1 | 2 | 0.4012349 | 10.91816 | 88060.871 | 98.86 |
| ^3B1 | 3 | 0.4705806 | 12.80515 | 103280.512 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3395781 | 9.24039 | 74528.772 | 95.20 |
| ^1B2 | 2 | 0.4282701 | 11.65382 | 93994.430 | 95.42 |
| ^1B2 | 3 | 0.4779029 | 13.00440 | 104887.563 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3221007 | 8.76481 | 70692.938 | 98.70 |
| ^3B2 | 2 | 0.4012349 | 10.91816 | 88060.871 | 98.86 |
| ^3B2 | 3 | 0.4705806 | 12.80515 | 103280.512 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5130200 | 13.95998 | 112594.874 | 95.28 |
| ^1A2 | 2 | 0.5165351 | 14.05564 | 113366.360 | 95.46 |
| ^1A2 | 3 | 0.5525307 | 15.03513 | 121266.470 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5019718 | 13.65935 | 110170.075 | 98.81 |
| ^3A2 | 2 | 0.5174374 | 14.08019 | 113564.380 | 98.59 |
| ^3A2 | 3 | 0.5295996 | 14.41114 | 116233.683 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9685284818
2 ^1A1 -459.9592767682
3 ^1A1 -459.9148609298
1 ^3A1 -460.0161864831
2 ^3A1 -459.9890103861
3 ^3A1 -459.9703295132
1 ^1B1 -460.1327207407
2 ^1B1 -460.0440286792
3 ^1B1 -459.9943959110
1 ^3B1 -460.1501980882
2 ^3B1 -460.0710639602
3 ^3B1 -460.0017181742
1 ^1B2 -460.1327207407
2 ^1B2 -460.0440286792
3 ^1B2 -459.9943959110
1 ^3B2 -460.1501980882
2 ^3B2 -460.0710639602
3 ^3B2 -460.0017181742
1 ^1A2 -459.9592788180
2 ^1A2 -459.9557636709
3 ^1A2 -459.9197681198
1 ^3A2 -459.9703270133
2 ^3A2 -459.9548614233
3 ^3A2 -459.9426991843
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 43102.247 32601.110
Date and time (Linux) : Thu Jan 23 04:13:55 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 58 minutes 26 seconds
Total wall time used in DALTON: 9 hours 3 minutes 22 seconds
Date and time (Linux) : Thu Jan 23 04:13:55 2020
Host name : nazare092.cluster
Reference in New Issue View Git Blame Copy Permalink