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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:05:34 2020
Host name : nazare074.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 0.03921860 Isotope 1
1 : 0.00000000 0.00000000 -1.36078140 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3607813984
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.537655 0.000000 1.000000 0.000000
IC 0.537655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 939968.73 MHz ( 31.353982 cm-1)
@ Nuclear repulsion energy : 12.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.69406517 -1.76413759 -5.88452958
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.88 seconds
Total CPU time used in HERMIT: 2.19 seconds
Total wall time used in HERMIT: 0.56 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
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
-0.246759 -0.222224 -0.033630 -0.010608
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 19:05:35 2020
Host name : nazare074.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 0.80 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -459.225212389 2.71D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.999579
@ MULPOP H 0.43; Cl -0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.533871948 6.59D-01 -3.09D-01 5 2 2 0
Virial theorem: -V/T = 1.992455
@ MULPOP H 0.01; Cl -0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.551665266 1.44D-01 -1.78D-02 5 2 2 0
Virial theorem: -V/T = 1.994540
@ MULPOP H 0.01; Cl -0.01;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.553463458 3.38D-02 -1.80D-03 5 2 2 0
Virial theorem: -V/T = 1.994188
@ MULPOP H 0.02; Cl -0.02;
-----------------------------------------------------------------------------
@ 5 -459.553595252 5.21D-03 -1.32D-04 5 2 2 0
Virial theorem: -V/T = 1.994210
@ MULPOP H 0.02; Cl -0.02;
-----------------------------------------------------------------------------
@ 6 -459.553599411 1.25D-03 -4.16D-06 5 2 2 0
Virial theorem: -V/T = 1.994209
@ MULPOP H 0.02; Cl -0.02;
-----------------------------------------------------------------------------
@ 7 -459.553599666 2.43D-04 -2.55D-07 5 2 2 0
Virial theorem: -V/T = 1.994210
@ MULPOP H 0.02; Cl -0.02;
-----------------------------------------------------------------------------
@ 8 -459.553599676 4.28D-05 -9.36D-09 5 2 2 0
Virial theorem: -V/T = 1.994209
@ MULPOP H 0.02; Cl -0.02;
-----------------------------------------------------------------------------
@ 9 -459.553599676 6.55D-06 -1.70D-10 5 2 2 0
Virial theorem: -V/T = 1.994209
@ MULPOP H 0.02; Cl -0.02;
-----------------------------------------------------------------------------
@ 10 -459.553599676 6.34D-07 -2.50D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.553599675883 6.34D-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 -104.80195463 -10.57023307 -8.04865594 -1.28756833 -0.71350003
0.12046745 0.23049341 0.31104378 0.50840113 0.51784620
0.73510239 0.93278948 0.97074338 1.24769023 1.45955683
1.51893930 1.70881477 1.78146561 2.14803311 2.32695924
2.55912093 2.64785991 3.12374141 3.64132409 3.92704589
2 B1 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876
1.09919239 1.34727519 1.54682023 1.82470114 2.29128757
2.41009785 3.59773332 3.85072010 3.90536803 4.27813575
4.46148404 5.26692519 5.52721965 6.71530140 7.26710311
8.15100518 9.09347312
3 B2 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876
1.09919239 1.34727519 1.54682023 1.82470114 2.29128757
2.41009785 3.59773332 3.85072010 3.90536803 4.27813575
4.46148404 5.26692519 5.52721965 6.71530140 7.26710311
8.15100518 9.09347312
4 A2 0.50840113 1.45955683 1.51893930 2.64785991 3.92704589
3.99652360 4.21337259 4.59770269 7.80718183 8.67484214
9.10508232
E(LUMO) : 0.12046745 au (symmetry 1)
- E(HOMO) : -0.49281776 au (symmetry 3)
------------------------------------------
gap : 0.61328521 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.358 0.362
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.553599675883
@ Nuclear repulsion: 12.142857142857
@ Electronic energy: -471.696456818740
@ Final gradient norm: 0.000000633604
Date and time (Linux) : Wed Jan 22 19:05:35 2020
Host name : nazare074.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0001 0.0304 0.0635 -1.1203 -0.8725 -0.0677 -0.2536
2 H :s -0.0009 -0.0036 0.0025 0.0699 0.0501 -0.4432 -1.7239
3 H :s -0.0000 -0.0237 -0.0364 0.4916 0.4124 0.0694 -13.7364
4 H :s 0.0000 -0.0097 -0.0179 0.3299 0.2670 4.7800 -0.9608
5 H :pz 0.0002 0.0025 0.0027 -0.0097 0.0020 0.0924 -0.0399
6 H :pz -0.0012 0.0011 0.0162 -0.0702 -0.0727 -0.5908 -0.5267
7 H :pz -0.0000 -0.0018 0.0012 -0.0097 0.0369 0.4306 -3.1358
11 H :dxx -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139
12 H :dyy -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139
13 H :dzz -0.0001 0.0002 0.0032 -0.0118 -0.0032 0.0569 -0.1388
14 H :fxxz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028
15 H :fyyz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028
16 H :fzzz 0.0001 0.0002 -0.0002 0.0018 0.0046 0.0454 0.0002
17 Cl :s -1.0001 0.0003 0.0000 0.0003 0.0002 -0.0023 -0.0011
18 Cl :s -0.0013 1.0096 -0.0088 0.0156 0.0066 -0.0483 -0.0146
19 Cl :s -0.0031 0.0331 0.0111 -0.8663 0.4198 -0.3557 0.0992
20 Cl :s -0.0004 -0.0131 -0.0153 0.0460 0.0697 1.5895 -0.6296
21 Cl :s 0.0026 0.0229 -0.0001 0.0740 -0.1183 0.6415 11.8920
22 Cl :s 0.0007 -0.0036 -0.0057 0.1087 0.1707 -9.7866 0.0482
23 Cl :pz 0.0028 0.0005 -0.9781 -0.0230 -0.0170 -0.1348 0.1362
24 Cl :pz 0.0092 0.0326 0.0651 0.3630 0.8718 -0.3911 0.7092
25 Cl :pz -0.0058 -0.0159 -0.0213 -0.0428 -0.0092 0.7452 -1.8359
26 Cl :pz -0.0051 -0.0279 -0.0521 -0.1491 -0.1145 -2.0685 -2.6914
27 Cl :pz -0.0021 -0.0078 -0.0137 -0.0753 -0.1020 1.7366 -2.9315
28 Cl :dxx 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363
29 Cl :dyy 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363
30 Cl :dzz 0.0004 -0.0011 0.0022 -0.0450 -0.0559 -0.0015 -0.0620
31 Cl :dxx -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471
32 Cl :dyy -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471
33 Cl :dzz 0.0001 -0.0130 -0.0177 0.0878 0.1076 0.4939 0.5099
34 Cl :dxx 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852
35 Cl :dyy 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852
36 Cl :dzz 0.0001 -0.0005 0.0015 -0.0154 -0.0409 0.8988 2.0200
37 Cl :fxxz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063
38 Cl :fyyz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063
39 Cl :fzzz 0.0002 0.0012 0.0022 0.0017 0.0008 -0.0191 -0.0557
40 Cl :fxxz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944
41 Cl :fyyz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944
42 Cl :fzzz 0.0000 0.0009 0.0024 0.0080 0.0117 0.2485 -0.4681
44 Cl :g500 0.0001 -0.0016 -0.0010 0.0072 0.0097 0.0193 0.0166
45 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325
47 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325
48 Cl :g500 0.0000 0.0006 0.0013 -0.0104 -0.0124 -0.0004 -0.0219
Orbital 8 9 10 11 12 13 14
1 H :s 0.1908 -0.0000 0.0862 -0.8571 0.9713 1.3119 -0.9232
2 H :s -2.7924 -0.0000 -0.2222 6.8192 11.5115 4.9769 -6.7572
3 H :s -8.2817 -0.0000 -10.4565 38.7334 45.0673 1.4557 -48.4443
4 H :s 4.3428 -0.0000 -6.2803 0.3995 -2.7150 -1.0187 -4.8729
5 H :pz 0.1151 -0.0000 -0.2341 -0.5311 -0.5990 -0.7033 0.1780
6 H :pz -1.4890 0.0000 1.0704 3.6183 6.1101 3.0766 -2.1405
7 H :pz -2.5531 -0.0000 -3.3750 5.8525 11.5946 -2.5880 -14.3412
8 H :dxx -0.0013 -0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049
9 H :dyy -0.0013 0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049
10 H :dzz -0.0368 0.0000 -0.0072 0.0058 0.1002 0.0276 -0.0399
11 H :dxx -0.1758 0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527
12 H :dyy -0.1758 -0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527
13 H :dzz -0.4529 0.0000 -0.1843 0.1663 1.6341 0.4205 -1.3111
14 H :fxxz 0.0467 0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607
15 H :fyyz 0.0467 -0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607
16 H :fzzz 0.0351 -0.0000 -0.0961 -0.2454 -0.2164 -0.2482 0.0377
17 Cl :s -0.0116 0.0000 0.0089 -0.0069 0.0182 -0.0001 0.0264
18 Cl :s -0.2029 0.0000 0.1482 -0.1297 0.3475 -0.0129 0.5288
19 Cl :s -0.3810 0.0000 0.0824 -0.4308 1.3806 -0.1181 1.9451
20 Cl :s 4.8667 -0.0000 -6.8882 5.8082 -7.6641 0.1475 -18.1217
21 Cl :s 9.8596 0.0000 10.2110 -35.2936 -39.6243 -3.9087 62.1661
22 Cl :s -21.2444 0.0000 22.9915 -4.8355 21.8612 1.0816 26.3187
23 Cl :pz -0.0721 -0.0000 0.2868 0.3355 0.3046 0.5746 0.0450
24 Cl :pz -0.0478 -0.0000 1.2782 1.4738 1.4270 1.6885 -0.1058
25 Cl :pz -0.8126 0.0000 -1.9171 -1.2440 2.3898 -6.2642 -2.7656
26 Cl :pz -5.5236 -0.0000 0.2393 24.7814 28.6819 23.5743 -21.9370
27 Cl :pz 1.6311 -0.0000 -4.0162 2.0412 -0.2166 -1.6896 -3.8306
28 Cl :dxx 0.0677 -0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332
29 Cl :dyy 0.0677 0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332
30 Cl :dzz 0.2330 -0.0000 0.0425 -0.0516 -0.1473 -0.0568 -0.3480
31 Cl :dxx 0.5128 -0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978
32 Cl :dyy 0.5128 0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978
33 Cl :dzz 1.1073 0.0000 -1.4218 -0.6285 -3.4160 -0.2460 -1.8153
34 Cl :dxx 3.0677 -0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627
35 Cl :dyy 3.0677 0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627
36 Cl :dzz 4.1394 0.0000 -0.9846 -5.2987 -10.6870 -2.3232 2.3678
37 Cl :fxxz 0.0312 0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054
38 Cl :fyyz 0.0312 -0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054
39 Cl :fzzz -0.0348 -0.0000 0.0194 0.1363 0.1493 -0.0553 -0.0327
40 Cl :fxxz 0.2056 0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521
41 Cl :fyyz 0.2056 -0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521
42 Cl :fzzz 0.0518 0.0000 -0.6703 -0.3826 -0.1880 -1.9398 -0.5647
43 Cl :g500 0.0239 0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830
44 Cl :g500 0.0479 0.0000 -0.0872 0.0802 -0.1052 0.0256 -0.1659
45 Cl :g500 0.0530 0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741
46 Cl :g500 0.0239 -0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830
47 Cl :g500 0.0530 -0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741
48 Cl :g500 0.0425 -0.0000 0.0079 -0.0277 -0.0208 -0.0687 -0.0802
Orbital 15
11 H :dxx 0.0842
12 H :dyy -0.0842
28 Cl :dxx 0.4533
29 Cl :dyy -0.4533
31 Cl :dxx -0.8082
32 Cl :dyy 0.8082
34 Cl :dxx -0.5249
35 Cl :dyy 0.5249
40 Cl :fxxz 0.0499
41 Cl :fyyz -0.0499
43 Cl :g500 0.1479
45 Cl :g500 0.1345
46 Cl :g500 -0.1479
47 Cl :g500 -0.1345
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454
2 H :px 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630
3 H :px 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325
4 H :dxz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214
5 H :dxz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160
6 H :fxxx 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
7 H :fxyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
8 H :fxzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263
9 Cl :px -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013
10 Cl :px 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445
11 Cl :px -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418
12 Cl :px -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281
13 Cl :px -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234
14 Cl :dxz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500
15 Cl :dxz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512
16 Cl :dxz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175
17 Cl :fxxx 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
18 Cl :fxyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
19 Cl :fxzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937
20 Cl :fxxx 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
21 Cl :fxyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
22 Cl :fxzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667
23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358
Orbital 8 9 10 11 12
1 H :px -0.0000 0.8755 -0.3481 -1.7398 -0.5385
2 H :px -0.0000 -5.3402 0.9860 5.5425 6.7182
3 H :px -0.0000 -5.7109 -0.3641 -2.8700 4.0039
4 H :dxz -0.0000 -0.0752 -0.0499 -0.0685 0.1583
5 H :dxz -0.0000 -1.6172 -0.4712 -1.9268 3.1299
6 H :fxxx -0.0023 0.2969 -0.1155 -0.6199 -0.1497
7 H :fxyy 0.0070 0.2969 -0.1155 -0.6199 -0.1497
8 H :fxzz -0.0000 0.2252 -0.1966 -0.8156 0.0215
9 Cl :px -0.0000 -0.6692 -0.8804 0.5813 1.2801
10 Cl :px -0.0000 -2.3177 -4.2071 2.2317 4.0970
11 Cl :px 0.0000 2.3695 11.1757 -3.4271 -6.9806
12 Cl :px 0.0000 6.4699 -29.4960 12.5170 -0.7795
13 Cl :px 0.0000 0.8577 2.6019 -0.8721 -1.3496
14 Cl :dxz 0.0000 0.0619 0.1003 0.5949 0.0867
15 Cl :dxz -0.0000 -2.0664 -0.8080 -3.1081 3.1304
16 Cl :dxz -0.0000 -3.2164 0.0329 -0.6176 1.4294
17 Cl :fxxx -0.0211 -0.0392 0.1584 -0.1210 -0.0169
18 Cl :fxyy 0.0634 -0.0392 0.1584 -0.1210 -0.0169
19 Cl :fxzz 0.0000 0.2069 0.2679 0.2787 -0.2508
20 Cl :fxxx 0.2170 -0.4540 4.0426 -1.4856 -0.3101
21 Cl :fxyy -0.6510 -0.4540 4.0426 -1.4856 -0.3101
22 Cl :fxzz 0.0000 1.6723 3.8953 -1.8784 -1.9212
23 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841
24 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841
25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454
2 H :py 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630
3 H :py 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325
4 H :dyz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214
5 H :dyz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160
6 H :fxxy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
7 H :fyyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
8 H :fyzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263
9 Cl :py -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013
10 Cl :py 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445
11 Cl :py -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418
12 Cl :py -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281
13 Cl :py -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234
14 Cl :dyz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500
15 Cl :dyz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512
16 Cl :dyz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175
17 Cl :fxxy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
18 Cl :fyyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
19 Cl :fyzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937
20 Cl :fxxy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
21 Cl :fyyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
22 Cl :fyzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667
23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358
Orbital 8 9 10 11 12
1 H :py 0.0000 0.8755 -0.3481 -1.7398 -0.5385
2 H :py -0.0000 -5.3402 0.9860 5.5425 6.7182
3 H :py -0.0000 -5.7109 -0.3641 -2.8700 4.0039
4 H :dyz -0.0000 -0.0752 -0.0499 -0.0685 0.1583
5 H :dyz -0.0000 -1.6172 -0.4712 -1.9268 3.1299
6 H :fxxy 0.0070 0.2969 -0.1155 -0.6199 -0.1497
7 H :fyyy -0.0023 0.2969 -0.1155 -0.6199 -0.1497
8 H :fyzz 0.0000 0.2252 -0.1966 -0.8156 0.0215
9 Cl :py -0.0000 -0.6692 -0.8804 0.5813 1.2801
10 Cl :py -0.0000 -2.3177 -4.2071 2.2317 4.0970
11 Cl :py 0.0000 2.3695 11.1757 -3.4271 -6.9806
12 Cl :py 0.0000 6.4699 -29.4960 12.5170 -0.7795
13 Cl :py 0.0000 0.8577 2.6019 -0.8721 -1.3496
14 Cl :dyz 0.0000 0.0619 0.1003 0.5949 0.0867
15 Cl :dyz -0.0000 -2.0664 -0.8080 -3.1081 3.1304
16 Cl :dyz -0.0000 -3.2164 0.0329 -0.6176 1.4294
17 Cl :fxxy 0.0634 -0.0392 0.1584 -0.1210 -0.0169
18 Cl :fyyy -0.0211 -0.0392 0.1584 -0.1210 -0.0169
19 Cl :fyzz 0.0000 0.2069 0.2679 0.2787 -0.2508
20 Cl :fxxy -0.6510 -0.4540 4.0426 -1.4856 -0.3101
21 Cl :fyyy 0.2170 -0.4540 4.0426 -1.4856 -0.3101
22 Cl :fyzz 0.0000 1.6723 3.8953 -1.8784 -1.9212
23 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841
24 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841
25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0060 0.0095 -0.0060 -0.1150 0.0000 -0.0040 -0.0817
2 H :dxy -0.0357 -0.1683 0.2202 2.3431 0.0000 0.0702 -0.5001
3 H :fxyz -0.0023 -0.0176 0.0232 0.2068 0.0000 0.0128 -0.1064
4 Cl :dxy 0.1414 -0.9067 -0.0192 -0.2439 0.0000 -0.3673 -0.0107
5 Cl :dxy 0.0997 1.6163 -0.0057 -0.2306 -0.0000 -2.4802 0.0995
6 Cl :dxy 0.9777 1.0499 -0.0072 -0.3437 -0.0000 -0.6120 0.0198
7 Cl :fxyz -0.0031 -0.0076 -0.0764 0.1681 0.0000 0.0537 1.0004
8 Cl :fxyz -0.0363 -0.0998 1.1754 1.2397 0.0000 0.0118 -0.8685
9 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 -0.2887 0.4465 -0.0391
10 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 0.2887 0.4465 -0.0391
11 Cl :g500 -0.0052 -0.2691 -0.0573 -0.2739 0.0000 0.2791 0.4387
Orbital 8 9 10
1 H :dxy -0.0654 -0.5899 0.3382
2 H :dxy -1.9460 2.0741 0.3719
3 H :fxyz -0.3241 1.5046 0.3764
4 Cl :dxy -0.0697 0.3626 -7.0285
5 Cl :dxy 0.3859 -3.3331 24.0124
6 Cl :dxy 0.1439 -0.1398 -0.3206
7 Cl :fxyz -0.9271 0.8643 0.3932
8 Cl :fxyz -0.6671 0.6772 0.1070
9 Cl :g500 -0.0657 0.2823 -2.4529
10 Cl :g500 -0.0657 0.2823 -2.4529
11 Cl :g500 1.0647 -0.1509 -2.6747
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 19:05:35 2020
Host name : nazare074.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 : -459.9159375737137907
Iter. 1: Coupled cluster CC2 energy : -459.9159079379601849
Iter. 2: Coupled cluster CC2 energy : -459.9170505882626117
Iter. 3: Coupled cluster CC2 energy : -459.9171247018487634
Iter. 4: Coupled cluster CC2 energy : -459.9170773595400874
Iter. 5: Coupled cluster CC2 energy : -459.9170796214214647
Iter. 6: Coupled cluster CC2 energy : -459.9170807277814106
Iter. 7: Coupled cluster CC2 energy : -459.9170806085203935
Iter. 8: Coupled cluster CC2 energy : -459.9170805713154095
Iter. 9: Coupled cluster CC2 energy : -459.9170805755214246
CC2 energy converged to within 0.10D-07 is -459.917080575521
Final 2-norm of the CC vector function: 1.82755046D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5535996759
Total MP2 energy: -459.9159375737
Total CC2 energy: -459.9170805755
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248563459 14.2820676824
2 0.5671417676 15.4327125384
3 0.5726498506 15.5825951018
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.392224229655710
@@ 1 2 -459.349938807970034
@@ 1 3 -459.344430724944914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6699 %
Double Excitation Contribution : 2.3301 %
||T1||/||T2|| : 6.4744
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 | | 0.693969 |
| 3 3 | 1 2 | 285 | | -0.693969 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047659 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9372 %
Double Excitation Contribution : 3.0628 %
||T1||/||T2|| : 5.6258
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 | | 0.558675 |
| 2 2 | 1 2 | 239 | | 0.542507 |
| 3 3 | 1 2 | 285 | | 0.542507 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.037978 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.037978 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.039775 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.061536 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.039775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7366 %
Double Excitation Contribution : 4.2634 %
||T1||/||T2|| : 4.7387
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 | | 0.795322 |
| 2 2 | 1 2 | 239 | | -0.367154 |
| 3 3 | 1 2 | 285 | | -0.367154 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.049687 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.049687 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.041939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.195690
Printed all double excitations greater than 0.041296
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4918372488 13.3835723461
2 0.5129310986 13.9575651966
3 0.5219186127 14.2021278953
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.425243326712064
@@ 1 2 -459.404149476943417
@@ 1 3 -459.395161962865131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4226 %
Double Excitation Contribution (+/-): 0.2339 % / 0.3435 %
||T1||/||T2|| : 13.1223
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 | | 0.668003 |
| 3 3 | 1 2 | 285 | | 0.668003 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2453 %
Double Excitation Contribution (+/-): 0.1862 % / 0.5685 %
||T1||/||T2|| : 11.4671
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 | | -0.693576 |
| 3 3 | 1 2 | 285 | | 0.693576 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4729 %
Double Excitation Contribution (+/-): 0.1581 % / 0.3690 %
||T1||/||T2|| : 13.7377
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 | | 0.665221 |
| 3 3 | 2 2 | 286 | | 0.665221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004486 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.003493 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003162 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004676 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.006190 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003359 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.003209 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003068 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005825 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003215 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003070 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004339 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003918 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004172 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003397 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004341 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | 0.003096 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003370 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004525 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003624 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003650 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003340 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003037 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.002934 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004486 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.003493 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003162 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004676 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.006190 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003359 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.003209 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003068 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005825 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003215 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003070 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004339 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003918 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004172 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003397 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004341 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003096 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003370 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004525 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003624 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003650 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003340 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003037 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.002934 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009907 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002980 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003305 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.004977 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007479 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004682 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007203 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004731 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.003007 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004682 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007203 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007008 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003279 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003977 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004598 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007008 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003279 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003977 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003635 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004731 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.003007 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003635 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004598 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009907 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002980 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003305 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.004977 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003737 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004179 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004367 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003279 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004586 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.010739 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003062 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005157 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.007576 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003250 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004243 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006858 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003347 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004676 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010739 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005157 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | 0.003096 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.007576 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.004243 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003037 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006858 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003700 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010197 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003353 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010197 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003353 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003700 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003737 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004179 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004367 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004676 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010739 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005157 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | 0.003096 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.007576 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.004243 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003037 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006858 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003279 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004586 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.010739 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003062 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005157 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.007576 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003250 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004243 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006858 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003347 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003700 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.002904
*******************************************************************************
--------------------------
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 0.3792498898 10.3199144619
2 0.4546653545 12.3720736478
3 0.5093204875 13.8593154714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.537830685757683
@@ 2 2 -459.462415221038555
@@ 2 3 -459.407760088020041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9707 %
Double Excitation Contribution : 3.0293 %
||T1||/||T2|| : 5.6578
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 | | 0.964842 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.077087 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.058022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3757 %
Double Excitation Contribution : 2.6243 %
||T1||/||T2|| : 6.0914
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 | | 0.839988 |
| 1 2 | 3 2 | 161 | | -0.433742 |
| 1 2 | 5 2 | 163 | | -0.209326 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041168 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.043429 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution : 2.8451 %
||T1||/||T2|| : 5.8436
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 | | 0.486816 |
| 1 2 | 3 2 | 161 | | 0.814782 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.035270 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052232 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.034664 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.042369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033735
*******************************************************************************
--------------------------
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 0.3692983281 10.0491186927
2 0.4211228715 11.4593362549
3 0.4953229533 13.4784231900
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.547782247469399
@@ 2 2 -459.495957704059606
@@ 2 3 -459.421757622231610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1127 %
Double Excitation Contribution (+/-): 0.2434 % / 0.6440 %
||T1||/||T2|| : 10.5687
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 | | 0.955591 |
| 1 2 | 3 2 | 161 | | -0.239580 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.030067 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021606 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3607 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4822 %
||T1||/||T2|| : 12.4664
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 | | 0.702260 |
| 1 2 | 3 2 | 161 | | -0.583195 |
| 1 2 | 5 2 | 163 | | -0.311576 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.019178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1433 %
Double Excitation Contribution (+/-): 0.2252 % / 0.6316 %
||T1||/||T2|| : 10.7575
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 | | 0.673935 |
| 1 2 | 3 2 | 161 | | 0.684496 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.019307 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.021869 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018512
*******************************************************************************
--------------------------
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 0.3792498898 10.3199144619
2 0.4546653545 12.3720736478
3 0.5093204875 13.8593154714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.537830685757683
@@ 3 2 -459.462415221038668
@@ 3 3 -459.407760088019927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9707 %
Double Excitation Contribution : 3.0293 %
||T1||/||T2|| : 5.6578
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 | | 0.964842 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.077087 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.058022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3757 %
Double Excitation Contribution : 2.6243 %
||T1||/||T2|| : 6.0914
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 | | 0.839988 |
| 1 3 | 3 2 | 183 | | -0.433742 |
| 1 3 | 5 2 | 185 | | -0.209326 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041168 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051896 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.043429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution : 2.8451 %
||T1||/||T2|| : 5.8436
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 | | 0.486816 |
| 1 3 | 3 2 | 183 | | 0.814782 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.035270 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.042369 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.034664 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033735
*******************************************************************************
--------------------------
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 0.3692983281 10.0491186927
2 0.4211228715 11.4593362549
3 0.4953229533 13.4784231900
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.547782247469399
@@ 3 2 -459.495957704059663
@@ 3 3 -459.421757622231553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1127 %
Double Excitation Contribution (+/-): 0.2434 % / 0.6440 %
||T1||/||T2|| : 10.5687
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 | | 0.955591 |
| 1 3 | 3 2 | 183 | | -0.239580 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.030067 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028192 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3607 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4822 %
||T1||/||T2|| : 12.4664
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 | | 0.702260 |
| 1 3 | 3 2 | 183 | | -0.583195 |
| 1 3 | 5 2 | 185 | | -0.311576 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.019178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1433 %
Double Excitation Contribution (+/-): 0.2252 % / 0.6316 %
||T1||/||T2|| : 10.7575
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 | | 0.673935 |
| 1 3 | 3 2 | 183 | | 0.684496 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.021869 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025107 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.019307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018512
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248563944 14.2820690027
2 0.5284647137 14.3802563647
3 0.5820718088 15.8389796267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.392224181134736
@@ 4 2 -459.388615861865503
@@ 4 3 -459.335008766733097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution : 2.8304 %
||T1||/||T2|| : 5.8592
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 | | 0.692189 |
| 3 2 | 1 2 | 79 | | 0.692190 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050297 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044772 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044772 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3113 %
Double Excitation Contribution : 2.6887 %
||T1||/||T2|| : 6.0160
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 | | 0.691130 |
| 3 2 | 1 2 | 79 | | -0.691128 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042069 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042069 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042069 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6701 %
Double Excitation Contribution : 2.3299 %
||T1||/||T2|| : 6.4745
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 | | 0.691726 |
| 3 2 | 2 2 | 80 | | -0.691731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007223 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007223 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009423 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008840 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009423 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008840 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008420 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.023444 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011876 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.011205 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.023444 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011205 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008520 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011156 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.018556 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.007567 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008700 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.014396 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018555 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.008700 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014396 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.023443 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018556 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011205 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.008700 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014396 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008520 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008420 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011156 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.023444 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.018556 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011876 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.007567 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.011205 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008700 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.014396 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008504 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012692 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007705 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007831 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007831 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008505 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008505 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008504 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.012692 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007831 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007705 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.012692 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012692 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007831 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007705 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007705 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007949 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.009906 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011157 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008857 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.007949 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008495 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009832 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016530 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011305 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008971 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012994 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007375 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011833 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.012131 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007223 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011158 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021498 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011218 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011182 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012994 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007781 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008072 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008249 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007459 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.012132 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007223 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011156 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007949 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012131 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.011224 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.006862 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007223 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012941 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009231 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012994 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010917 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009946 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007970 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012995 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.009906 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011157 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008856 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.007949 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011218 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011182 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012994 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007781 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008495 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009832 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010916 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009946 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007970 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012994 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012994 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011833 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012942 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008071 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008249 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007375 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012131 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.011223 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.006862 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007223 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009231 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012994 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021500 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016529 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011304 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008971 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.006106
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5129311391 13.9575662995
2 0.5296572158 14.4127059985
3 0.5544134834 15.0863583072
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.404149436413434
@@ 4 2 -459.387423359730917
@@ 4 3 -459.362667092148570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2453 %
Double Excitation Contribution (+/-): 0.1862 % / 0.5685 %
||T1||/||T2|| : 11.4672
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 | | 0.693576 |
| 3 2 | 1 2 | 79 | | 0.693575 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019396 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1335 %
Double Excitation Contribution (+/-): 0.1963 % / 0.6702 %
||T1||/||T2|| : 10.6961
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 | | 0.698433 |
| 3 2 | 1 2 | 79 | | -0.698433 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024094 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.1238 % / 0.4212 %
||T1||/||T2|| : 13.5088
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 | | 0.690815 |
| 3 2 | 2 2 | 80 | | 0.690777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003650 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003649 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004633 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004321 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004633 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004321 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003138 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004261 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006321 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003009 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004044 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004292 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.010918 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005385 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005170 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003437 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003270 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003397 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004153 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007907 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004136 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006410 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004292 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.010918 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004154 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007909 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005385 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004136 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006410 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003138 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004262 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006321 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005172 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003009 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003437 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004045 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003270 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003397 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003221 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005057 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003638 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004863 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003638 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003016 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.004527 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003798 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003016 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.004654 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.004526 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.006123 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003832 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003866 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004863 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006314 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.006123 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003221 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004821 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003832 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004036 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005057 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003260 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003866 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004718 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005247 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003292 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005452 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004340 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003047 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | 0.003008 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003902 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003397 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004036 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | -0.003076 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.004727 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006469 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005574 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004426 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003396 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004550 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003083 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.010743 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004012 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005174 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004378 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003320 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003868 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.002998 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003155 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004022 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003632 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005642 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003572 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005359 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005965 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.005485 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003353 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003570 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006177 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004126 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003742 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004474 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006393 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | -0.003342 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005006 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003966 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003198 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003083 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004720 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005250 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003293 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005454 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004341 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003047 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | -0.003008 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003902 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004013 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005174 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004378 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003398 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004037 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | -0.003076 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.004727 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005007 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003965 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003198 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | 0.003342 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004551 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005643 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006178 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003320 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003868 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.002998 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003155 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004022 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003396 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005359 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005966 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.005485 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003353 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003571 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004474 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006393 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.010744 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004127 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006470 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003742 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003572 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005574 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004426 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
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 : -459.9170805755214246
Iter. 1: Coupled cluster CCSD energy : -459.9264516145514676
Iter. 2: Coupled cluster CCSD energy : -459.9306156708933031
Iter. 3: Coupled cluster CCSD energy : -459.9305349736538346
Iter. 4: Coupled cluster CCSD energy : -459.9305092256232115
Iter. 5: Coupled cluster CCSD energy : -459.9305155885855356
Iter. 6: Coupled cluster CCSD energy : -459.9305150483328930
Iter. 7: Coupled cluster CCSD energy : -459.9305150398105297
CCSD energy converged to within 0.10D-07 is -459.930515039811
Final 2-norm of the CC vector function: 9.03296393D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5535996759
Total RSTAR energy: -459.9170805755
Total CCSD energy: -459.9305150398
+--------------------------------------------+
! 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 0.5219772680 14.2037239872
2 0.5641017744 15.3499901167
3 0.5687636691 15.4768467244
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.408537771853730
@@ 1 2 -459.366413265410642
@@ 1 3 -459.361751370714217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8635 %
Double Excitation Contribution : 3.1365 %
||T1||/||T2|| : 5.5572
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 | | 0.690816 |
| 3 3 | 1 2 | 285 | | -0.690816 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053326 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1610 %
Double Excitation Contribution : 4.8390 %
||T1||/||T2|| : 4.4346
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 | | 0.817955 |
| 2 2 | 1 2 | 239 | | 0.331466 |
| 3 3 | 1 2 | 285 | | 0.331466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.048078 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.053613 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.046473 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.053613 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.046473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.195101
Printed all double excitations greater than 0.043995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0273 %
Double Excitation Contribution : 4.9727 %
||T1||/||T2|| : 4.3715
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 | | 0.498961 |
| 1 1 | 2 5 | 174 | | -0.255220 |
| 2 2 | 1 2 | 239 | | -0.554621 |
| 3 3 | 1 2 | 285 | | -0.554621 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.062010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044599
--------------------------
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 0.4905112916 13.3474912154
2 0.5109353431 13.9032579280
3 0.5186803484 14.1140102416
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.440003748195977
@@ 1 2 -459.419579696692040
@@ 1 3 -459.411834691441243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.2680 % / 0.4382 %
||T1||/||T2|| : 11.8578
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 | | 0.664536 |
| 3 3 | 1 2 | 285 | | 0.664536 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0734 %
Double Excitation Contribution (+/-): 0.1695 % / 0.7571 %
||T1||/||T2|| : 10.3403
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 | | -0.691924 |
| 3 3 | 1 2 | 285 | | 0.691924 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2942 %
Double Excitation Contribution (+/-): 0.1690 % / 0.5369 %
||T1||/||T2|| : 11.8606
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 | | 0.661762 |
| 3 3 | 2 2 | 286 | | 0.661762 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.003638 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004029 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004702 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004001 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004334 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007667 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004139 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.003707 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.006952 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.003994 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.004798 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004109 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004939 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003556 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003588 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005342 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003795 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005390 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004248 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004529 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003545 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.003638 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004029 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004702 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004001 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004334 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007667 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004139 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.003707 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.006952 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.003994 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.004798 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004109 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004939 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003556 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003588 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005342 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003795 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005390 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004248 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004529 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003545 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012696 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005862 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008593 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005802 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008071 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004569 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005802 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008071 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007498 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004129 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004937 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007498 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004129 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003732 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004569 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003732 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004937 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012696 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005862 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003791 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.003982 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005072 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004163 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005367 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012964 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003943 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006687 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010218 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003757 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005604 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008387 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004196 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004334 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012964 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006687 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010218 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005604 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008387 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003815 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010639 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003577 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010639 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003577 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003815 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003791 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.003982 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005072 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004334 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012964 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006687 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010218 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005604 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008387 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004163 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005367 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012964 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003943 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006687 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010218 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003757 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005604 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008387 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004196 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003815 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003361
*******************************************************************************
--------------------------
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 0.3785381887 10.3005480899
2 0.4514928300 12.2857448665
3 0.5063385367 13.7781724614
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.551976851147003
@@ 2 2 -459.479022209762547
@@ 2 3 -459.424176503148487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3647 %
Double Excitation Contribution : 3.6353 %
||T1||/||T2|| : 5.1486
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 | | 0.959944 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080909 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4617 %
Double Excitation Contribution : 3.5383 %
||T1||/||T2|| : 5.2213
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 | | 0.825517 |
| 1 2 | 3 2 | 161 | | -0.444229 |
| 1 2 | 5 2 | 163 | | -0.216707 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.040795 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.046286 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2273 %
Double Excitation Contribution : 3.7727 %
||T1||/||T2|| : 5.0503
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 | | 0.500045 |
| 1 2 | 3 2 | 161 | | 0.799351 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058951 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.045859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038847
*******************************************************************************
--------------------------
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 0.3683147971 10.0223554529
2 0.4183833018 11.3847887732
3 0.4931779985 13.4200559999
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.562200242755239
@@ 2 2 -459.512131737977541
@@ 2 3 -459.437337041352521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution (+/-): 0.2231 % / 0.7943 %
||T1||/||T2|| : 9.8634
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 | | 0.951879 |
| 1 2 | 3 2 | 161 | | -0.250113 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031954 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020509 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.1535 % / 0.6691 %
||T1||/||T2|| : 10.9806
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 | | 0.695903 |
| 1 2 | 3 2 | 161 | | -0.583626 |
| 1 2 | 5 2 | 163 | | -0.317096 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.021282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.2112 % / 0.8255 %
||T1||/||T2|| : 9.7702
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 | | 0.677493 |
| 1 2 | 3 2 | 161 | | 0.678087 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022916 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
*******************************************************************************
--------------------------
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 0.3785381887 10.3005480899
2 0.4514928300 12.2857448665
3 0.5063385367 13.7781724614
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.551976851147231
@@ 3 2 -459.479022209762377
@@ 3 3 -459.424176503148885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3647 %
Double Excitation Contribution : 3.6353 %
||T1||/||T2|| : 5.1486
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 | | 0.959944 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080909 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4617 %
Double Excitation Contribution : 3.5383 %
||T1||/||T2|| : 5.2213
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 | | 0.825517 |
| 1 3 | 3 2 | 183 | | -0.444229 |
| 1 3 | 5 2 | 185 | | -0.216707 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.040795 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055984 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.046286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2273 %
Double Excitation Contribution : 3.7727 %
||T1||/||T2|| : 5.0503
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 | | 0.500045 |
| 1 3 | 3 2 | 183 | | 0.799351 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.045859 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038847
*******************************************************************************
--------------------------
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 0.3683147971 10.0223554529
2 0.4183833018 11.3847887732
3 0.4931779985 13.4200559999
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.562200242755466
@@ 3 2 -459.512131737977256
@@ 3 3 -459.437337041353089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution (+/-): 0.2231 % / 0.7943 %
||T1||/||T2|| : 9.8634
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 | | 0.951879 |
| 1 3 | 3 2 | 183 | | -0.250113 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031954 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028799 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.1535 % / 0.6691 %
||T1||/||T2|| : 10.9806
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 | | 0.695903 |
| 1 3 | 3 2 | 183 | | -0.583626 |
| 1 3 | 5 2 | 185 | | -0.317096 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.021282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.2112 % / 0.8255 %
||T1||/||T2|| : 9.7702
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 | | 0.677493 |
| 1 3 | 3 2 | 183 | | 0.678087 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022916 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
*******************************************************************************
--------------------------
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 0.5219772463 14.2037233969
2 0.5256156528 14.3027294751
3 0.5759831445 15.6732986423
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.408537793546543
@@ 4 2 -459.404899387010801
@@ 4 3 -459.354531895354171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2377 %
Double Excitation Contribution : 3.7623 %
||T1||/||T2|| : 5.0576
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 | | 0.688581 |
| 3 2 | 1 2 | 79 | | 0.688581 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057614 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048692 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048692 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4352 %
Double Excitation Contribution : 3.5648 %
||T1||/||T2|| : 5.2012
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 | | 0.687250 |
| 3 2 | 1 2 | 79 | | -0.687250 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045756 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045756 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045756 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4583 %
Double Excitation Contribution : 3.5417 %
||T1||/||T2|| : 5.2187
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 | | 0.686737 |
| 3 2 | 2 2 | 80 | | -0.686740 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008512 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009993 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008512 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009993 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010057 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027825 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015375 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008004 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014457 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027825 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014457 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011345 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.014307 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.024556 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011342 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.007635 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.011610 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017198 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024556 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.011610 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017198 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027825 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024556 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014457 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.011610 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017198 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011345 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010057 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.014307 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027825 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.024556 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015375 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011342 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.007635 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008004 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014457 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.011610 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017198 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012368 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014584 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009055 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007799 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007799 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012368 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012368 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012368 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.014584 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007799 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009055 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.014584 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014584 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007799 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009055 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009055 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010172 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012785 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018426 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.007778 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011198 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.008630 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010172 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008781 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010977 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018553 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011476 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009324 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018211 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013292 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017553 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010795 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018426 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.008630 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009882 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.029087 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015428 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013522 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018211 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011569 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008810 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008179 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017553 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010795 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018426 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.008630 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010172 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017553 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014859 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008775 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010795 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013711 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009199 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018211 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010218 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008264 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008111 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018211 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009882 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012785 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.018426 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007778 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011198 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.008630 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010172 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015428 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013522 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018211 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011569 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008781 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010977 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010217 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008264 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008111 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018211 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018211 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013292 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013711 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008809 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017553 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014859 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008775 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010795 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009199 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018211 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.029087 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018553 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011476 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009324 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.007528
*******************************************************************************
--------------------------
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 0.5109353701 13.9032586617
2 0.5262713649 14.3205723099
3 0.5503348709 14.9753736157
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.419579669729785
@@ 4 2 -459.404243674875488
@@ 4 3 -459.380180168927154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0734 %
Double Excitation Contribution (+/-): 0.1696 % / 0.7570 %
||T1||/||T2|| : 10.3404
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 | | 0.691924 |
| 3 2 | 1 2 | 79 | | 0.691924 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021639 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8975 %
Double Excitation Contribution (+/-): 0.1832 % / 0.9193 %
||T1||/||T2|| : 9.4710
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 | | 0.697369 |
| 3 2 | 1 2 | 79 | | -0.697369 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027660 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2375 %
Double Excitation Contribution (+/-): 0.1249 % / 0.6376 %
||T1||/||T2|| : 11.4082
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 | | 0.689366 |
| 3 2 | 2 2 | 80 | | 0.689338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003774 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003773 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004674 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005129 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004675 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005129 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003916 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004821 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006764 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003921 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004820 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.003955 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013920 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007270 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005442 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003663 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004012 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004414 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011479 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005777 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008141 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.003955 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013921 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004414 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011479 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007270 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005777 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008141 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003916 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004822 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006764 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005442 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003921 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003663 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004820 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004012 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005479 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003687 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005037 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003687 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004127 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.006704 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003963 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004127 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.003996 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005152 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.006704 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.007399 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004128 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004685 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005038 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006132 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.007400 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005137 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004129 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004178 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005479 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004685 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006192 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005505 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003730 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009457 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003947 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005582 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004366 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005261 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004447 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.005569 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006939 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005833 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004791 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004823 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.014501 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005279 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006393 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005887 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003796 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003519 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003887 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004645 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004231 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004699 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003626 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005368 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009044 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007508 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004415 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005448 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007100 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004415 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003601 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004680 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009234 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005069 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003703 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006192 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005505 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003731 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009458 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003947 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005582 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004366 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005261 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005280 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006393 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005888 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003797 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004447 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.005569 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005069 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003703 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004824 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004699 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007100 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003519 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003887 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004645 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005369 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009044 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007509 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004416 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005448 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003602 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004681 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009235 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.014502 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004415 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006939 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003626 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005833 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004791 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.003493
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 : -459.9305150398105297
Iter. 1: Coupled cluster CC3 energy : -459.9405039305883633
Iter. 2: Coupled cluster CC3 energy : -459.9408737791168846
Iter. 3: Coupled cluster CC3 energy : -459.9410171128784555
Iter. 4: Coupled cluster CC3 energy : -459.9410187840676940
Iter. 5: Coupled cluster CC3 energy : -459.9410149744028331
Iter. 6: Coupled cluster CC3 energy : -459.9410155785386110
Iter. 7: Coupled cluster CC3 energy : -459.9410156320542455
Iter. 8: Coupled cluster CC3 energy : -459.9410156300838253
CC3 energy converged to within 0.10D-07 is -459.941015630084
Final 2-norm of the CC vector function: 6.29817932D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.5535996759
Total RSTAR energy: -459.9305150398
Total CC3 energy: -459.9410156301
+--------------------------------------------+
! 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= 0.568764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5196952307 14.1416265936
2 0.5605307322 15.2528171163
3 0.5646079546 15.3637639805
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.421320399424246
@@ 1 2 -459.380484897850693
@@ 1 3 -459.376407675487201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2738 %
Double Excitation Contribution : 3.7262 %
||T1||/||T2|| : 5.0830
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 | | 0.688825 |
| 3 3 | 1 2 | 285 | | -0.688825 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7260 %
Double Excitation Contribution : 6.2740 %
||T1||/||T2|| : 3.8651
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 | | 0.831592 |
| 2 2 | 1 2 | 239 | | 0.306817 |
| 3 3 | 1 2 | 285 | | 0.306817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057066 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066390 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055619 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066390 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.193624
Printed all double excitations greater than 0.050096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8348 %
Double Excitation Contribution : 6.1652 %
||T1||/||T2|| : 3.9013
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 | | 0.426813 |
| 1 1 | 2 5 | 174 | | -0.255435 |
| 2 2 | 1 2 | 239 | | -0.579356 |
| 3 3 | 1 2 | 285 | | -0.579356 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051421 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.078937 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049660
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= 0.564608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519697 14.141681
2 0.560532 15.252853
3 0.564609 15.363790
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 -459.376406731991210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2738 %
Double Excitation Contribution : 3.7262 %
||T1||/||T2|| : 5.0830
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 | | 0.688825 |
| 3 3 | 1 2 | 285 | | -0.688825 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7264 %
Double Excitation Contribution : 6.2736 %
||T1||/||T2|| : 3.8652
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 | | 0.831538 |
| 2 2 | 1 2 | 239 | | 0.306889 |
| 3 3 | 1 2 | 285 | | 0.306889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057062 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066386 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055615 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066386 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.193625
Printed all double excitations greater than 0.050094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8339 %
Double Excitation Contribution : 6.1661 %
||T1||/||T2|| : 3.9010
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 | | 0.427036 |
| 1 1 | 2 5 | 174 | | -0.255405 |
| 2 2 | 1 2 | 239 | | -0.579276 |
| 3 3 | 1 2 | 285 | | -0.579276 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051414 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.078926 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193736
Printed all double excitations greater than 0.049663
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= 0.560532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519699 14.141734
2 0.560542 15.253118
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.380473846958864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2738 %
Double Excitation Contribution : 3.7262 %
||T1||/||T2|| : 5.0830
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 | | 0.688825 |
| 3 3 | 1 2 | 285 | | -0.688825 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7305 %
Double Excitation Contribution : 6.2695 %
||T1||/||T2|| : 3.8665
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 | | 0.831565 |
| 2 2 | 1 2 | 239 | | 0.306887 |
| 3 3 | 1 2 | 285 | | 0.306887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057040 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066344 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055593 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066344 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.193629
Printed all double excitations greater than 0.050078
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519754 14.143220
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.421261833472329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2845 %
Double Excitation Contribution : 3.7155 %
||T1||/||T2|| : 5.0906
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 | | 0.688865 |
| 3 3 | 1 2 | 285 | | -0.688865 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059838 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038551
--------------------------
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= 0.518680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4896975616 13.3253484961
2 0.5092352386 13.8569957311
3 0.5184146111 14.1067791618
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.451318068457056
@@ 1 2 -459.431780391473183
@@ 1 3 -459.422601019016668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.3399 % / 0.5003 %
||T1||/||T2|| : 10.8636
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 | | 0.665629 |
| 3 3 | 1 2 | 285 | | 0.665629 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8757 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9193 %
||T1||/||T2|| : 9.3777
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 | | -0.691834 |
| 3 3 | 1 2 | 285 | | 0.691834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1913 %
Double Excitation Contribution (+/-): 0.1946 % / 0.6142 %
||T1||/||T2|| : 11.0747
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 | | 0.662171 |
| 3 3 | 2 2 | 286 | | 0.662171 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004057 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004455 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005286 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004232 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004654 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.008334 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004385 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004691 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003792 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008042 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003607 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003749 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004555 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.005403 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004535 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005350 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003740 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003785 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005537 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004115 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005809 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004421 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004955 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003748 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004057 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004455 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005286 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004232 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004654 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.008334 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004385 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004691 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003792 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008042 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003607 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003749 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004555 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.005403 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004535 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005350 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003740 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003785 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005537 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004115 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005809 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004421 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004955 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003748 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014223 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006226 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009752 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006966 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009409 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004814 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006966 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009409 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008233 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003702 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004494 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005184 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008233 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003702 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004494 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003921 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004814 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003921 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005184 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014223 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006226 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003868 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004186 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005237 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004467 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005894 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013962 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004184 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006985 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003646 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.011231 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004040 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005869 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008748 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004351 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004654 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013962 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006985 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.011231 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005869 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008748 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003936 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011255 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003690 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011255 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003690 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003936 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003868 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004186 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005237 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004654 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013962 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006985 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.011231 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005869 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008748 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004467 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005894 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013962 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004184 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006985 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003646 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.011231 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004040 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005869 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008748 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004351 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003936 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.003597
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= 0.518415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489698 13.325347
2 0.509235 13.856994
3 0.518415 14.106780
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.422600970904227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.3399 % / 0.5003 %
||T1||/||T2|| : 10.8636
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 | | 0.665630 |
| 3 3 | 1 2 | 285 | | 0.665630 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8757 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9193 %
||T1||/||T2|| : 9.3777
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 | | -0.691834 |
| 3 3 | 1 2 | 285 | | 0.691834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1913 %
Double Excitation Contribution (+/-): 0.1946 % / 0.6142 %
||T1||/||T2|| : 11.0747
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 | | 0.662171 |
| 3 3 | 2 2 | 286 | | 0.662171 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004057 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004455 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005286 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004232 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004654 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.008334 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004385 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004691 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003792 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008042 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003607 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003749 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004555 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.005403 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004535 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005350 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003740 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003785 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005537 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004115 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005809 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004421 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004955 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003748 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004057 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004455 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005286 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004232 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004654 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.008334 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004385 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004691 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003792 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008042 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003607 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003749 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004555 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.005403 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004535 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005350 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003740 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003785 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005537 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004115 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005809 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004421 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004955 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003748 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014223 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006226 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009752 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006966 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009409 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004814 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006966 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009409 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008233 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003702 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004494 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005184 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008233 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003702 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004494 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003921 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004814 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003921 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005184 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014223 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006226 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003868 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004186 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005237 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004467 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005894 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013962 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004184 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006985 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003646 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.011231 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004040 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005869 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008748 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004351 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004654 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013962 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006985 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.011231 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005869 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008748 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003936 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011255 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003690 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011255 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003690 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003936 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003868 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004186 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005237 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004654 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013962 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006985 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.011231 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005869 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008748 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004467 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005894 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013962 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004184 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006985 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003646 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.011231 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004040 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005869 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008748 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004351 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003936 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.003597
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= 0.509235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489696 13.325300
2 0.509233 13.856933
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.431782705849685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.3399 % / 0.5003 %
||T1||/||T2|| : 10.8636
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 | | 0.665630 |
| 3 3 | 1 2 | 285 | | 0.665630 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8757 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9193 %
||T1||/||T2|| : 9.3777
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 | | -0.691834 |
| 3 3 | 1 2 | 285 | | 0.691834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021207
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489716 13.325849
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.451299667062358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.3392 % / 0.4998 %
||T1||/||T2|| : 10.8720
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 | | 0.665636 |
| 3 3 | 1 2 | 285 | | 0.665636 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018318
*******************************************************************************
--------------------------
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= 0.506339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3759129282 10.2291111199
2 0.4495750023 12.2335581182
3 0.5040559098 13.7160590238
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.565102701839749
@@ 2 2 -459.491440627806071
@@ 2 3 -459.436959720322989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5304 %
Double Excitation Contribution : 4.4696 %
||T1||/||T2|| : 4.6231
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 | | 0.955886 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.093219 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8435 %
Double Excitation Contribution : 4.1565 %
||T1||/||T2|| : 4.8019
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 | | 0.828303 |
| 1 2 | 3 2 | 161 | | -0.435798 |
| 1 2 | 5 2 | 163 | | -0.212770 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049353 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053412 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.064117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
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 | | 0.488916 |
| 1 2 | 3 2 | 161 | | 0.801263 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.043369 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067000 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
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= 0.504056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375914 10.229136
2 0.449577 12.233606
3 0.504057 13.716098
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 -459.436958273269568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5304 %
Double Excitation Contribution : 4.4696 %
||T1||/||T2|| : 4.6231
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 | | 0.955886 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.093219 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8435 %
Double Excitation Contribution : 4.1565 %
||T1||/||T2|| : 4.8019
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 | | 0.828306 |
| 1 2 | 3 2 | 161 | | -0.435794 |
| 1 2 | 5 2 | 163 | | -0.212768 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049353 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053412 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.064117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
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 | | 0.488908 |
| 1 2 | 3 2 | 161 | | 0.801268 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.043368 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067000 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
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= 0.449577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375974 10.230773
2 0.449641 12.235343
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.491375039307570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5501 %
Double Excitation Contribution : 4.4499 %
||T1||/||T2|| : 4.6338
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 | | 0.955991 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092893 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8558 %
Double Excitation Contribution : 4.1442 %
||T1||/||T2|| : 4.8093
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 | | 0.828389 |
| 1 2 | 3 2 | 161 | | -0.435796 |
| 1 2 | 5 2 | 163 | | -0.212731 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049152 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053259 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.063937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040715
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376052 10.232894
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.564963688014188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5742 %
Double Excitation Contribution : 4.4258 %
||T1||/||T2|| : 4.6470
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 | | 0.956117 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092499 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042075
*******************************************************************************
--------------------------
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= 0.493178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663350955 9.9684850344
2 0.4175725807 11.3627279284
3 0.4912834541 13.3685028246
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.574680534539539
@@ 2 2 -459.523443049406467
@@ 2 3 -459.449732176017335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7351 %
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
||T1||/||T2|| : 8.8351
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 | | 0.951967 |
| 1 2 | 3 2 | 161 | | -0.245072 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037085 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025454 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
||T1||/||T2|| : 10.1161
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 | | 0.702156 |
| 1 2 | 3 2 | 161 | | -0.579944 |
| 1 2 | 5 2 | 163 | | -0.313311 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
||T1||/||T2|| : 8.8046
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 | | 0.671391 |
| 1 2 | 3 2 | 161 | | 0.682416 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.023536 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027222 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.031101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022570
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= 0.491283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366334 9.968447
2 0.417573 11.362728
3 0.491282 13.368476
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.449733178555505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7351 %
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
||T1||/||T2|| : 8.8351
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 | | 0.951968 |
| 1 2 | 3 2 | 161 | | -0.245067 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037085 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025454 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
||T1||/||T2|| : 10.1161
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 | | 0.702159 |
| 1 2 | 3 2 | 161 | | -0.579943 |
| 1 2 | 5 2 | 163 | | -0.313309 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
||T1||/||T2|| : 8.8046
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 | | 0.671385 |
| 1 2 | 3 2 | 161 | | 0.682421 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.023536 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027222 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.031101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022570
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= 0.417573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366400 9.970263
2 0.417640 11.364551
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.523376054663856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7428 %
Double Excitation Contribution (+/-): 0.2859 % / 0.9714 %
||T1||/||T2|| : 8.8622
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 | | 0.952012 |
| 1 2 | 3 2 | 161 | | -0.245054 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036907 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025269 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0357 %
Double Excitation Contribution (+/-): 0.1841 % / 0.7802 %
||T1||/||T2|| : 10.1341
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 | | 0.702208 |
| 1 2 | 3 2 | 161 | | -0.579932 |
| 1 2 | 5 2 | 163 | | -0.313275 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019640
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366446 9.971515
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.574569188211797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7474 %
Double Excitation Contribution (+/-): 0.2846 % / 0.9680 %
||T1||/||T2|| : 8.8789
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 | | 0.952043 |
| 1 2 | 3 2 | 161 | | -0.245038 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036804 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025168 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022384
*******************************************************************************
--------------------------
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= 0.506339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3759129282 10.2291111199
2 0.4495750023 12.2335581182
3 0.5040559098 13.7160590238
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.565102701839919
@@ 3 2 -459.491440627805957
@@ 3 3 -459.436959720324637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5304 %
Double Excitation Contribution : 4.4696 %
||T1||/||T2|| : 4.6231
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 | | 0.955886 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.093219 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8435 %
Double Excitation Contribution : 4.1565 %
||T1||/||T2|| : 4.8019
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 | | 0.828303 |
| 1 3 | 3 2 | 183 | | -0.435798 |
| 1 3 | 5 2 | 185 | | -0.212770 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049353 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.064117 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
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 | | 0.488916 |
| 1 3 | 3 2 | 183 | | 0.801263 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.043369 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051311 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
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= 0.504056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375914 10.229136
2 0.449577 12.233606
3 0.504057 13.716098
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 -459.436958273273262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5304 %
Double Excitation Contribution : 4.4696 %
||T1||/||T2|| : 4.6231
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 | | 0.955886 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.093219 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8435 %
Double Excitation Contribution : 4.1565 %
||T1||/||T2|| : 4.8019
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 | | 0.828306 |
| 1 3 | 3 2 | 183 | | -0.435794 |
| 1 3 | 5 2 | 185 | | -0.212768 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049353 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.064117 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
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 | | 0.488908 |
| 1 3 | 3 2 | 183 | | 0.801268 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.043368 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051310 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
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= 0.449577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375974 10.230773
2 0.449641 12.235343
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.491375039307513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5501 %
Double Excitation Contribution : 4.4499 %
||T1||/||T2|| : 4.6338
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 | | 0.955991 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092893 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8558 %
Double Excitation Contribution : 4.1442 %
||T1||/||T2|| : 4.8093
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 | | 0.828389 |
| 1 3 | 3 2 | 183 | | -0.435796 |
| 1 3 | 5 2 | 185 | | -0.212731 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049152 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.063937 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040715
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376052 10.232894
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.564963688014018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5742 %
Double Excitation Contribution : 4.4258 %
||T1||/||T2|| : 4.6470
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 | | 0.956117 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092499 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042075
*******************************************************************************
--------------------------
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= 0.493178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663350955 9.9684850344
2 0.4175725807 11.3627279284
3 0.4912834541 13.3685028246
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.574680534539596
@@ 3 2 -459.523443049406580
@@ 3 3 -459.449732176016653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7351 %
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
||T1||/||T2|| : 8.8351
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 | | 0.951967 |
| 1 3 | 3 2 | 183 | | -0.245072 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037085 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034853 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
||T1||/||T2|| : 10.1161
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 | | 0.702156 |
| 1 3 | 3 2 | 183 | | -0.579944 |
| 1 3 | 5 2 | 185 | | -0.313311 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
||T1||/||T2|| : 8.8046
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 | | 0.671391 |
| 1 3 | 3 2 | 183 | | 0.682416 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027222 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.031101 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.023536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022570
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= 0.491283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366334 9.968447
2 0.417573 11.362728
3 0.491282 13.368476
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.449733178557665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7351 %
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
||T1||/||T2|| : 8.8351
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 | | 0.951968 |
| 1 3 | 3 2 | 183 | | -0.245067 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037085 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034853 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
||T1||/||T2|| : 10.1161
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 | | 0.702159 |
| 1 3 | 3 2 | 183 | | -0.579943 |
| 1 3 | 5 2 | 185 | | -0.313309 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
||T1||/||T2|| : 8.8046
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 | | 0.671385 |
| 1 3 | 3 2 | 183 | | 0.682421 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027222 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.031101 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.023536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022570
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= 0.417573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366400 9.970263
2 0.417640 11.364551
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.523376054664027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7428 %
Double Excitation Contribution (+/-): 0.2859 % / 0.9714 %
||T1||/||T2|| : 8.8622
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 | | 0.952012 |
| 1 3 | 3 2 | 183 | | -0.245054 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036907 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034640 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0357 %
Double Excitation Contribution (+/-): 0.1841 % / 0.7802 %
||T1||/||T2|| : 10.1341
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 | | 0.702208 |
| 1 3 | 3 2 | 183 | | -0.579932 |
| 1 3 | 5 2 | 185 | | -0.313275 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019640
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366446 9.971515
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.574569188211910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7474 %
Double Excitation Contribution (+/-): 0.2846 % / 0.9680 %
||T1||/||T2|| : 8.8789
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 | | 0.952043 |
| 1 3 | 3 2 | 183 | | -0.245038 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036804 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034520 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022384
*******************************************************************************
--------------------------
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= 0.575983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5196867360 14.1413954408
2 0.5233733537 14.2417134129
3 0.5750077709 15.6467573785
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.421328894130852
@@ 4 2 -459.417642276378444
@@ 4 3 -459.366007859152489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4888 %
Double Excitation Contribution : 4.5112 %
||T1||/||T2|| : 4.6008
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 | | 0.686011 |
| 3 2 | 1 2 | 79 | | 0.686011 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063308 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056195 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056195 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6678 %
Double Excitation Contribution : 4.3322 %
||T1||/||T2|| : 4.6992
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 | | 0.684784 |
| 3 2 | 1 2 | 79 | | -0.684784 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053407 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053407 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053407 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution : 4.0223 %
||T1||/||T2|| : 4.8848
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 | | 0.685383 |
| 3 2 | 2 2 | 80 | | -0.685383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008875 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010237 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008875 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010237 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010933 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029669 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016268 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008294 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014971 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029669 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014971 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012780 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016077 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.026788 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012180 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008181 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012135 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017936 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.026788 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012135 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017936 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029669 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.026788 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014971 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012135 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017936 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012780 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010933 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016077 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029669 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.026788 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016268 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012180 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008181 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008294 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014971 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012135 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017936 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008259 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013861 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015673 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009366 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008351 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008351 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008259 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008259 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013861 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013861 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008259 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013861 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015673 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008351 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009366 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015673 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015673 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008351 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009366 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009366 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010561 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.014639 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020233 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008209 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012175 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009117 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010561 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009628 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.011883 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020249 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012144 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009760 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018847 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013951 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018752 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011261 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020233 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009117 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010012 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032727 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016608 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014372 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018847 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011932 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009176 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008531 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018752 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011261 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020233 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009117 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010561 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018752 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015905 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009160 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011261 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016425 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010071 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018847 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011138 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008576 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008384 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018847 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010012 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.014639 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020233 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.008209 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012175 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009117 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010561 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016608 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014372 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018847 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011932 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009628 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.011883 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011138 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008576 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008384 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018847 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018847 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013951 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016425 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009176 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018752 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015905 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009160 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011261 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010071 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018847 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032727 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020249 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012144 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009760 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.008022
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= 0.575008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519688 14.141416
2 0.523374 14.241730
3 0.575009 15.646779
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 -459.366007057379363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4888 %
Double Excitation Contribution : 4.5112 %
||T1||/||T2|| : 4.6008
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 | | 0.686011 |
| 3 2 | 1 2 | 79 | | 0.686011 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063308 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056195 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056195 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6678 %
Double Excitation Contribution : 4.3322 %
||T1||/||T2|| : 4.6992
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 | | 0.684784 |
| 3 2 | 1 2 | 79 | | -0.684784 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053407 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053407 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053407 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution : 4.0223 %
||T1||/||T2|| : 4.8848
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 | | 0.685383 |
| 3 2 | 2 2 | 80 | | -0.685383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008875 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010237 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008875 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010237 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010933 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029669 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016268 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008294 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014971 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029669 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014971 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012780 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016077 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.026788 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012180 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008181 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012135 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017936 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.026788 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012135 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017936 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029669 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.026788 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014971 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012135 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017936 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012780 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010933 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016077 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029669 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.026788 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016268 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012180 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008181 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008294 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014971 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012135 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017936 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008259 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013861 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015673 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009366 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008351 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008351 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008259 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008259 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013861 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013861 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008259 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013861 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015673 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008351 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009366 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015673 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015673 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008351 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009366 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009366 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010561 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.014639 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020233 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008209 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012175 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009117 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010561 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009628 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.011883 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020249 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012144 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009760 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018847 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013951 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018752 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011261 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020233 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009117 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010012 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032727 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016608 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014372 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018847 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011932 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009176 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008531 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018752 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011261 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020233 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009117 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010561 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018752 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015905 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009160 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011261 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016425 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010071 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018847 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011138 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008576 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008384 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018847 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010012 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.014639 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020233 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.008209 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012175 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009117 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010561 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016608 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014372 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018847 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011932 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009628 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.011883 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011138 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008576 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008384 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018847 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018847 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013951 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016425 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009176 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018752 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015905 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009160 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011261 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010071 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018847 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032727 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020249 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012144 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009760 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.008022
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= 0.523374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519749 14.143101
2 0.523427 14.243178
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.417588448589186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution : 4.4961 %
||T1||/||T2|| : 4.6089
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 | | 0.686067 |
| 3 2 | 1 2 | 79 | | 0.686067 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063178 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056032 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056032 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6825 %
Double Excitation Contribution : 4.3175 %
||T1||/||T2|| : 4.7076
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 | | 0.684839 |
| 3 2 | 1 2 | 79 | | -0.684839 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053248 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053248 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053248 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041557
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519752 14.143177
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 -459.421263406648450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution : 4.4961 %
||T1||/||T2|| : 4.6089
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 | | 0.686067 |
| 3 2 | 1 2 | 79 | | 0.686067 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063178 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056032 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056032 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
*******************************************************************************
--------------------------
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= 0.550335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5092061921 13.8562053347
2 0.5243579600 14.2685059143
3 0.5501275607 14.9697324177
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.431809438007519
@@ 4 2 -459.416657670039228
@@ 4 3 -459.390888069419873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8733 %
Double Excitation Contribution (+/-): 0.2054 % / 0.9212 %
||T1||/||T2|| : 9.3678
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 | | 0.691825 |
| 3 2 | 1 2 | 79 | | 0.691825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025485 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021312 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021312 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6603 %
Double Excitation Contribution (+/-): 0.2259 % / 1.1138 %
||T1||/||T2|| : 8.5814
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 | | 0.696690 |
| 3 2 | 1 2 | 79 | | -0.696690 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030744 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1283 %
Double Excitation Contribution (+/-): 0.1451 % / 0.7265 %
||T1||/||T2|| : 10.6640
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 | | 0.689931 |
| 3 2 | 2 2 | 80 | | 0.689932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003824 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003824 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004846 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005258 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004846 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005258 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004145 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005228 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007209 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004146 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004997 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004171 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014865 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007553 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006023 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003976 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004181 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004759 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012577 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006038 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008496 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004171 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014865 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004759 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012577 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007553 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006038 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008496 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004145 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005228 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007209 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006023 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004146 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003976 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004997 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004181 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005747 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003903 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005333 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003903 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004822 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007575 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004747 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004822 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004846 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005986 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007575 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.008027 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004318 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004855 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005333 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006794 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.008027 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005511 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004318 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004445 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005747 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004855 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007076 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006261 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004117 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010447 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004211 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006043 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004637 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005486 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004863 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006032 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007606 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006180 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005009 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.005088 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003903 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016464 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005769 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006858 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006138 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003960 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003786 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004097 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004833 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004416 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005717 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.004038 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003905 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005745 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009738 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.008038 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004620 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005716 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008291 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004861 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003888 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005073 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009588 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005484 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003787 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.004038 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003903 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007076 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006261 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004117 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010447 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004211 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006043 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004637 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005486 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005769 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006858 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006138 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003960 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004863 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006032 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005484 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003787 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.005088 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005717 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008291 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003786 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004097 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004833 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005745 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009738 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.008038 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004620 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005716 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003888 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005073 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009588 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016464 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004861 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007606 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003905 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006180 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005009 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.003735
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= 0.550128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509206 13.856204
2 0.524358 14.268504
3 0.550128 14.969734
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 -459.390888028387621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8733 %
Double Excitation Contribution (+/-): 0.2054 % / 0.9212 %
||T1||/||T2|| : 9.3678
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 | | 0.691825 |
| 3 2 | 1 2 | 79 | | 0.691825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025485 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021312 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021312 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6603 %
Double Excitation Contribution (+/-): 0.2259 % / 1.1138 %
||T1||/||T2|| : 8.5814
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 | | 0.696690 |
| 3 2 | 1 2 | 79 | | -0.696690 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030744 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1283 %
Double Excitation Contribution (+/-): 0.1451 % / 0.7265 %
||T1||/||T2|| : 10.6640
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 | | 0.689931 |
| 3 2 | 2 2 | 80 | | 0.689932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003824 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003824 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004846 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005258 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004846 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005258 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004145 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005228 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007209 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004146 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004997 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004171 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014865 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007553 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006023 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003976 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004181 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004759 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012577 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006038 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008496 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004171 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014865 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004759 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012577 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007553 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006038 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008496 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004145 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005228 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007209 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006023 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004146 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003976 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004997 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004181 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005747 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003903 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005333 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003903 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004822 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007575 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004747 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004822 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004846 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005986 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007575 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.008027 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004318 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004855 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005333 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006794 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.008027 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005511 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004318 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004445 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005747 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004855 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007076 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006261 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004117 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010447 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004211 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006043 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004637 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005486 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004863 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006032 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007606 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006180 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005009 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.005088 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003903 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016464 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005769 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006858 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006138 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003960 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003786 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004097 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004833 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004416 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005717 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.004038 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003905 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005745 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009738 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.008038 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004620 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005716 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008291 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004861 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003888 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005073 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009588 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005484 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003787 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.004038 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003903 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007076 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006261 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004117 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010447 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004211 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006043 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004637 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005486 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005769 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006858 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006138 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003960 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004863 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006032 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005484 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003787 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.005088 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005717 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008291 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003786 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004097 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004833 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005745 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009738 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.008038 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004620 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005716 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003888 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005073 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009588 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016464 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004861 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007606 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003905 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006180 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005009 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.003735
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= 0.524358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509230 13.856853
2 0.524386 14.269261
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.416629909905680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8751 %
Double Excitation Contribution (+/-): 0.2051 % / 0.9198 %
||T1||/||T2|| : 9.3753
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 | | 0.691833 |
| 3 2 | 1 2 | 79 | | 0.691833 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025448 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021280 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021280 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6625 %
Double Excitation Contribution (+/-): 0.2256 % / 1.1120 %
||T1||/||T2|| : 8.5887
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 | | 0.696698 |
| 3 2 | 1 2 | 79 | | -0.696698 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030711 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023130
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509226 13.856751
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.431789371264529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8751 %
Double Excitation Contribution (+/-): 0.2051 % / 0.9198 %
||T1||/||T2|| : 9.3753
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 | | 0.691833 |
| 3 2 | 1 2 | 79 | | 0.691833 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025448 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021280 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021280 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021212
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.5535996759
Total MP2 energy: -459.9159375737
Total CC2 energy: -459.9170805755
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5248563 | 14.28207 | 115192.652 | 97.67 |
| ^1A1 | 2 | 0.5671418 | 15.43271 | 124473.229 | 96.94 |
| ^1A1 | 3 | 0.5726499 | 15.58260 | 125682.114 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4918372 | 13.38357 | 107945.798 | 99.42 |
| ^3A1 | 2 | 0.5129311 | 13.95757 | 112575.363 | 99.25 |
| ^3A1 | 3 | 0.5219186 | 14.20213 | 114547.894 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3792499 | 10.31991 | 83235.729 | 96.97 |
| ^1B1 | 2 | 0.4546654 | 12.37207 | 99787.510 | 97.38 |
| ^1B1 | 3 | 0.5093205 | 13.85932 | 111782.925 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3692983 | 10.04912 | 81051.614 | 99.11 |
| ^3B1 | 2 | 0.4211229 | 11.45934 | 92425.786 | 99.36 |
| ^3B1 | 3 | 0.4953230 | 13.47842 | 108710.822 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3792499 | 10.31991 | 83235.729 | 96.97 |
| ^1B2 | 2 | 0.4546654 | 12.37207 | 99787.510 | 97.38 |
| ^1B2 | 3 | 0.5093205 | 13.85932 | 111782.925 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3692983 | 10.04912 | 81051.614 | 99.11 |
| ^3B2 | 2 | 0.4211229 | 11.45934 | 92425.786 | 99.36 |
| ^3B2 | 3 | 0.4953230 | 13.47842 | 108710.822 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5248564 | 14.28207 | 115192.663 | 97.17 |
| ^1A2 | 2 | 0.5284647 | 14.38026 | 115984.597 | 97.31 |
| ^1A2 | 3 | 0.5820718 | 15.83898 | 127749.994 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5129311 | 13.95757 | 112575.372 | 99.25 |
| ^3A2 | 2 | 0.5296572 | 14.41271 | 116246.321 | 99.13 |
| ^3A2 | 3 | 0.5544135 | 15.08636 | 121679.694 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3922242297
2 ^1A1 -459.3499388080
3 ^1A1 -459.3444307249
1 ^3A1 -459.4252433267
2 ^3A1 -459.4041494769
3 ^3A1 -459.3951619629
1 ^1B1 -459.5378306858
2 ^1B1 -459.4624152210
3 ^1B1 -459.4077600880
1 ^3B1 -459.5477822475
2 ^3B1 -459.4959577041
3 ^3B1 -459.4217576222
1 ^1B2 -459.5378306858
2 ^1B2 -459.4624152210
3 ^1B2 -459.4077600880
1 ^3B2 -459.5477822475
2 ^3B2 -459.4959577041
3 ^3B2 -459.4217576222
1 ^1A2 -459.3922241811
2 ^1A2 -459.3886158619
3 ^1A2 -459.3350087667
1 ^3A2 -459.4041494364
2 ^3A2 -459.3874233597
3 ^3A2 -459.3626670921
Total SCF energy: -459.5535996759
Total RSTAR energy: -459.9170805755
Total CCSD energy: -459.9305150398
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5219773 | 14.20372 | 114560.767 | 96.86 |
| ^1A1 | 2 | 0.5641018 | 15.34999 | 123806.028 | 95.16 |
| ^1A1 | 3 | 0.5687637 | 15.47685 | 124829.195 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4905113 | 13.34749 | 107654.784 | 99.29 |
| ^3A1 | 2 | 0.5109353 | 13.90326 | 112137.345 | 99.07 |
| ^3A1 | 3 | 0.5186803 | 14.11401 | 113837.177 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3785382 | 10.30055 | 83079.529 | 96.36 |
| ^1B1 | 2 | 0.4514928 | 12.28574 | 99091.222 | 96.46 |
| ^1B1 | 3 | 0.5063385 | 13.77817 | 111128.463 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3683148 | 10.02236 | 80835.754 | 98.98 |
| ^3B1 | 2 | 0.4183833 | 11.38479 | 91824.520 | 99.18 |
| ^3B1 | 3 | 0.4931780 | 13.42006 | 108240.058 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3785382 | 10.30055 | 83079.529 | 96.36 |
| ^1B2 | 2 | 0.4514928 | 12.28574 | 99091.222 | 96.46 |
| ^1B2 | 3 | 0.5063385 | 13.77817 | 111128.463 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3683148 | 10.02236 | 80835.754 | 98.98 |
| ^3B2 | 2 | 0.4183833 | 11.38479 | 91824.520 | 99.18 |
| ^3B2 | 3 | 0.4931780 | 13.42006 | 108240.058 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5219772 | 14.20372 | 114560.763 | 96.24 |
| ^1A2 | 2 | 0.5256157 | 14.30273 | 115359.301 | 96.44 |
| ^1A2 | 3 | 0.5759831 | 15.67330 | 126413.687 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5109354 | 13.90326 | 112137.351 | 99.07 |
| ^3A2 | 2 | 0.5262714 | 14.32057 | 115503.213 | 98.90 |
| ^3A2 | 3 | 0.5503349 | 14.97537 | 120784.542 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4085377719
2 ^1A1 -459.3664132654
3 ^1A1 -459.3617513707
1 ^3A1 -459.4400037482
2 ^3A1 -459.4195796967
3 ^3A1 -459.4118346914
1 ^1B1 -459.5519768511
2 ^1B1 -459.4790222098
3 ^1B1 -459.4241765031
1 ^3B1 -459.5622002428
2 ^3B1 -459.5121317380
3 ^3B1 -459.4373370414
1 ^1B2 -459.5519768511
2 ^1B2 -459.4790222098
3 ^1B2 -459.4241765031
1 ^3B2 -459.5622002428
2 ^3B2 -459.5121317380
3 ^3B2 -459.4373370414
1 ^1A2 -459.4085377935
2 ^1A2 -459.4048993870
3 ^1A2 -459.3545318954
1 ^3A2 -459.4195796697
2 ^3A2 -459.4042436749
3 ^3A2 -459.3801801689
Total SCF energy: -459.5535996759
Total RSTAR energy: -459.9305150398
Total CC3 energy: -459.9410156301
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5197538 | 14.14322 | 114072.772 | 96.28 |
| ^1A1 | 2 | 0.5605418 | 15.25312 | 123024.700 | 93.73 |
| ^1A1 | 3 | 0.5646089 | 15.36379 | 123917.329 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4897160 | 13.32585 | 107480.229 | 99.16 |
| ^3A1 | 2 | 0.5092329 | 13.85693 | 111763.707 | 98.88 |
| ^3A1 | 3 | 0.5184147 | 14.10678 | 113778.865 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3760519 | 10.23289 | 82533.861 | 95.57 |
| ^1B1 | 2 | 0.4496406 | 12.23534 | 98684.702 | 95.86 |
| ^1B1 | 3 | 0.5040574 | 13.71610 | 110627.802 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3664464 | 9.97151 | 80425.697 | 98.75 |
| ^3B1 | 2 | 0.4176396 | 11.36455 | 91661.291 | 99.04 |
| ^3B1 | 3 | 0.4912825 | 13.36848 | 107824.034 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3760519 | 10.23289 | 82533.861 | 95.57 |
| ^1B2 | 2 | 0.4496406 | 12.23534 | 98684.702 | 95.86 |
| ^1B2 | 3 | 0.5040574 | 13.71610 | 110627.802 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3664464 | 9.97151 | 80425.697 | 98.75 |
| ^3B2 | 2 | 0.4176396 | 11.36455 | 91661.291 | 99.04 |
| ^3B2 | 3 | 0.4912825 | 13.36848 | 107824.034 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5197522 | 14.14318 | 114072.427 | 95.50 |
| ^1A2 | 2 | 0.5234272 | 14.24318 | 114878.987 | 95.68 |
| ^1A2 | 3 | 0.5750086 | 15.64678 | 126199.793 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5092263 | 13.85675 | 111762.244 | 98.88 |
| ^3A2 | 2 | 0.5243857 | 14.26926 | 115089.362 | 98.66 |
| ^3A2 | 3 | 0.5501276 | 14.96973 | 120739.051 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4212618335
2 ^1A1 -459.3804738470
3 ^1A1 -459.3764067320
1 ^3A1 -459.4512996671
2 ^3A1 -459.4317827058
3 ^3A1 -459.4226009709
1 ^1B1 -459.5649636880
2 ^1B1 -459.4913750393
3 ^1B1 -459.4369582733
1 ^3B1 -459.5745691882
2 ^3B1 -459.5233760547
3 ^3B1 -459.4497331786
1 ^1B2 -459.5649636880
2 ^1B2 -459.4913750393
3 ^1B2 -459.4369582733
1 ^3B2 -459.5745691882
2 ^3B2 -459.5233760547
3 ^3B2 -459.4497331786
1 ^1A2 -459.4212634066
2 ^1A2 -459.4175884486
3 ^1A2 -459.3660070574
1 ^3A2 -459.4317893713
2 ^3A2 -459.4166299099
3 ^3A2 -459.3908880284
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39456.053 10783.874
Date and time (Linux) : Wed Jan 22 22:05:19 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 57 minutes 40 seconds
Total wall time used in DALTON: 2 hours 59 minutes 45 seconds
Date and time (Linux) : Wed Jan 22 22:05:19 2020
Host name : nazare074.cluster
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