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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-12.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 19:03:42 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 1.200
*******************************************************************
*********** 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 0.03361594 Isotope 1
1 : 0.00000000 0.00000000 -1.16638406 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 -1.1663840558
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.395012 0.000000 1.000000 0.000000
IC 0.395012 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1279401.88 MHz ( 42.676253 cm-1)
@ Nuclear repulsion energy : 14.166666666667 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 -0.59491300 -1.51211793 -5.04388250
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 1.87 seconds
Total CPU time used in HERMIT: 2.20 seconds
Total wall time used in HERMIT: 0.57 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
-0.240388 -0.222224 -0.027407 -0.007460
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 19:03:43 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 0.79 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -458.623157887 3.09D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.997562
@ MULPOP H 0.92; Cl -0.92;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.009799578 7.95D-01 -3.87D-01 5 2 2 0
Virial theorem: -V/T = 1.988781
@ MULPOP H -0.19; Cl 0.19;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -459.032382467 1.69D-01 -2.26D-02 5 2 2 0
Virial theorem: -V/T = 1.991380
@ MULPOP H -0.33; Cl 0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.034924916 4.22D-02 -2.54D-03 5 2 2 0
Virial theorem: -V/T = 1.991049
@ MULPOP H -0.36; Cl 0.36;
-----------------------------------------------------------------------------
@ 5 -459.035137011 7.68D-03 -2.12D-04 5 2 2 0
Virial theorem: -V/T = 1.991070
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 6 -459.035146270 1.96D-03 -9.26D-06 5 2 2 0
Virial theorem: -V/T = 1.991065
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 7 -459.035146887 3.59D-04 -6.18D-07 5 2 2 0
Virial theorem: -V/T = 1.991067
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 8 -459.035146903 8.51D-05 -1.60D-08 5 2 2 0
Virial theorem: -V/T = 1.991066
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 9 -459.035146904 6.59D-06 -6.60D-10 5 2 2 0
Virial theorem: -V/T = 1.991066
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 10 -459.035146904 6.85D-07 -4.77D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.035146904080 6.85D-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 -104.80410219 -10.59626132 -8.08598960 -1.31922301 -0.71786197
0.11632466 0.22257399 0.32748978 0.50737930 0.52969719
0.72476566 0.93329046 0.95128952 1.28626738 1.45317508
1.50302417 1.70375030 1.83260711 2.20002636 2.29255778
2.64142667 2.67439628 3.05685905 3.92538267 3.98679946
2 B1 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423
1.07970986 1.33253402 1.54626421 1.86369058 2.29056777
2.47821148 3.56607218 3.89316145 4.01727364 4.27457953
4.52553406 5.31814538 5.80543055 6.93618659 7.72935117
8.20126510 9.33048604
3 B2 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423
1.07970986 1.33253402 1.54626421 1.86369058 2.29056777
2.47821148 3.56607218 3.89316145 4.01727364 4.27457953
4.52553406 5.31814538 5.80543055 6.93618659 7.72935117
8.20126510 9.33048604
4 A2 0.50737930 1.45317508 1.50302417 2.67439628 3.92538267
3.98679946 4.17797201 4.73795119 7.62095386 8.70078472
9.70779987
E(LUMO) : 0.11632466 au (symmetry 1)
- E(HOMO) : -0.49740560 au (symmetry 3)
------------------------------------------
gap : 0.61373027 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.332 0.347
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.035146904080
@ Nuclear repulsion: 14.166666666667
@ Electronic energy: -473.201813570747
@ Final gradient norm: 0.000000684622
Date and time (Linux) : Wed Jan 22 19:03:43 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 -0.0708 -0.1447 1.2932 0.9365 0.1599 -0.4026
2 H :s 0.0023 0.0172 0.0092 0.0216 0.1518 2.0528 -5.4690
3 H :s 0.0010 0.0723 0.1023 -0.5296 -0.2480 3.1389 -25.6551
4 H :s 0.0000 0.0218 0.0421 -0.3867 -0.3078 -5.6028 -1.2515
5 H :pz -0.0003 -0.0078 -0.0125 0.0024 -0.0160 -0.1528 0.0582
6 H :pz 0.0018 0.0060 -0.0114 0.1781 0.2264 1.2982 -1.8864
7 H :pz 0.0002 0.0075 0.0038 0.0303 0.0232 0.2885 -5.2444
8 H :dxx -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106
9 H :dyy -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106
10 H :dzz 0.0000 -0.0023 -0.0054 0.0095 0.0060 0.0115 -0.0048
11 H :dxx 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980
12 H :dyy 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980
13 H :dzz 0.0002 0.0007 -0.0026 0.0269 0.0269 0.0689 -0.4584
14 H :fxxz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281
15 H :fyyz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281
16 H :fzzz -0.0001 -0.0013 -0.0015 -0.0052 -0.0097 -0.0706 0.0392
17 Cl :s 1.0001 -0.0004 -0.0000 -0.0004 -0.0002 0.0027 0.0018
18 Cl :s 0.0008 -1.0122 0.0181 -0.0202 -0.0075 0.0554 0.0422
19 Cl :s 0.0017 -0.0435 -0.0173 0.8850 -0.4058 0.3761 0.2404
20 Cl :s -0.0006 0.0190 0.0369 -0.2098 -0.2797 -2.5915 -0.5638
21 Cl :s -0.0030 -0.0477 -0.0190 -0.1358 -0.0802 -4.3312 25.5034
22 Cl :s -0.0004 0.0059 0.0060 -0.0938 -0.0853 12.6266 0.5451
23 Cl :pz -0.0035 -0.0034 0.9606 0.0240 0.0234 0.1599 0.0255
24 Cl :pz -0.0115 -0.0730 -0.1179 -0.4465 -0.8999 0.4957 0.3497
25 Cl :pz 0.0078 0.0296 0.0262 0.1533 0.1267 -0.1426 -2.9237
26 Cl :pz 0.0069 0.0663 0.0883 0.2764 0.3308 4.2899 -8.4954
27 Cl :pz 0.0026 0.0173 0.0264 0.0900 0.1023 -1.7751 -3.0608
28 Cl :dxx -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037
29 Cl :dyy -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037
30 Cl :dzz -0.0003 0.0035 0.0022 0.0435 0.0538 -0.0426 -0.0888
31 Cl :dxx 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180
32 Cl :dyy 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180
33 Cl :dzz -0.0002 0.0082 0.0050 -0.0871 -0.1444 -0.7678 1.0633
34 Cl :dxx -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988
35 Cl :dyy -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988
36 Cl :dzz -0.0001 -0.0023 -0.0041 0.0057 0.0015 -1.6188 3.0018
37 Cl :fxxz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169
38 Cl :fyyz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169
39 Cl :fzzz -0.0002 -0.0009 -0.0003 -0.0085 -0.0043 0.0161 -0.0736
40 Cl :fxxz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921
41 Cl :fyyz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921
42 Cl :fzzz -0.0001 -0.0014 -0.0018 -0.0168 -0.0220 -0.3051 -0.3384
43 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001
44 Cl :g500 -0.0001 0.0024 0.0024 -0.0092 -0.0117 -0.0224 0.0002
45 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697
46 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001
47 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697
48 Cl :g500 -0.0000 -0.0002 -0.0003 0.0093 0.0126 -0.0027 -0.0526
Orbital 8 9 10 11 12 13 14
1 H :s 0.2480 -0.0000 0.0697 -0.8491 0.9459 -0.9991 0.9134
2 H :s -4.1328 -0.0000 2.3468 14.0071 1.0920 -15.2354 2.3064
3 H :s -12.4396 -0.0000 -9.6743 70.3794 3.3449 -55.0545 49.9653
4 H :s 5.3995 -0.0000 -7.2284 0.5635 -1.3328 3.8365 5.8888
5 H :pz 0.1354 0.0000 -0.3880 -0.5383 -0.4770 0.5342 0.1801
6 H :pz -1.8370 0.0000 2.6179 4.7513 0.1609 -6.6924 -1.1401
7 H :pz -3.0873 -0.0000 -2.8008 10.5308 -4.3667 -12.6322 12.9914
8 H :dxx 0.0025 -0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228
9 H :dyy 0.0025 0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228
10 H :dzz -0.0392 0.0000 0.0233 0.0145 0.0757 -0.1187 0.0178
11 H :dxx -0.2565 0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241
12 H :dyy -0.2565 -0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241
13 H :dzz -0.5263 0.0000 -0.0393 0.6396 -0.0111 -1.8803 1.1078
14 H :fxxz 0.0587 0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056
15 H :fyyz 0.0587 -0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056
16 H :fzzz 0.0495 -0.0000 -0.1636 -0.2509 -0.1508 0.1994 0.1265
17 Cl :s -0.0107 0.0000 0.0089 -0.0088 0.0061 -0.0162 -0.0248
18 Cl :s -0.1792 0.0000 0.1500 -0.1638 0.1114 -0.2932 -0.5086
19 Cl :s -0.2934 0.0000 0.0901 -0.4964 0.2920 -1.2396 -1.8790
20 Cl :s 5.2433 -0.0000 -9.2820 7.0043 2.1826 9.8366 22.1938
21 Cl :s 15.6747 0.0000 9.9022 -70.2213 -3.9889 54.5567 -67.5591
22 Cl :s -24.1252 0.0000 26.3395 -3.0616 3.7015 -26.5193 -30.1705
23 Cl :pz -0.0127 -0.0000 0.3214 0.4864 0.3428 -0.0657 -0.3581
24 Cl :pz 0.1235 -0.0000 1.3399 2.0698 0.9350 -0.5678 -1.0305
25 Cl :pz -1.5699 0.0000 -0.6876 0.1407 -8.5022 -5.8139 2.0198
26 Cl :pz -6.6592 -0.0000 2.0980 41.4092 26.9363 -27.7654 15.7242
27 Cl :pz 1.6252 0.0000 -3.9960 2.2853 -1.4438 0.3090 4.2012
28 Cl :dxx 0.0431 -0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036
29 Cl :dyy 0.0431 0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036
30 Cl :dzz 0.2640 -0.0000 -0.0354 -0.1709 -0.3335 0.2012 0.4338
31 Cl :dxx 0.4603 -0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545
32 Cl :dyy 0.4603 0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545
33 Cl :dzz 0.9677 0.0000 -2.0402 -1.0047 1.8335 3.0248 3.8330
34 Cl :dxx 3.4702 -0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748
35 Cl :dyy 3.4702 0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748
36 Cl :dzz 4.6554 0.0000 -1.7253 -8.4592 -3.4668 10.9448 -0.8109
37 Cl :fxxz 0.0432 0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949
38 Cl :fyyz 0.0432 -0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949
39 Cl :fzzz -0.0060 -0.0000 0.0212 0.1264 -0.1899 -0.0402 -0.0665
40 Cl :fxxz 0.1825 0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729
41 Cl :fyyz 0.1825 -0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729
42 Cl :fzzz 0.0421 0.0000 -0.7089 -0.8325 -2.1473 0.0085 0.8412
43 Cl :g500 0.0197 0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827
44 Cl :g500 0.0393 -0.0000 -0.0939 0.1151 0.0224 0.0974 0.1654
45 Cl :g500 0.0632 0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094
46 Cl :g500 0.0197 -0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827
47 Cl :g500 0.0632 -0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094
48 Cl :g500 0.0494 0.0000 0.0063 -0.0362 -0.2203 0.0165 0.0599
Orbital 15
11 H :dxx 0.1537
12 H :dyy -0.1537
14 H :fxxz 0.0203
15 H :fyyz -0.0203
28 Cl :dxx 0.4478
29 Cl :dyy -0.4478
31 Cl :dxx -0.8540
32 Cl :dyy 0.8540
34 Cl :dxx -0.5251
35 Cl :dyy 0.5251
37 Cl :fxxz 0.0169
38 Cl :fyyz -0.0169
40 Cl :fxxz 0.1341
41 Cl :fyyz -0.1341
43 Cl :g500 0.1485
45 Cl :g500 0.1223
46 Cl :g500 -0.1485
47 Cl :g500 -0.1223
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671
2 H :px -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325
3 H :px 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437
4 H :dxz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700
5 H :dxz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988
6 H :fxxx 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
7 H :fxyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
8 H :fxzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771
9 Cl :px 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613
10 Cl :px -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569
11 Cl :px 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561
12 Cl :px 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617
13 Cl :px 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168
14 Cl :dxz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655
15 Cl :dxz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410
16 Cl :dxz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502
17 Cl :fxxx -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
18 Cl :fxyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
19 Cl :fxzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609
20 Cl :fxxx -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
21 Cl :fxyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
22 Cl :fxzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401
23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096
Orbital 8 9 10 11 12
1 H :px 0.0000 0.9427 0.1225 -1.1810 -0.5017
2 H :px -0.0000 -6.7493 -0.0974 2.2419 -4.1350
3 H :px -0.0000 -7.8050 0.1281 -3.6235 -3.8314
4 H :dxz -0.0000 -0.1107 0.0573 -0.1327 -0.2484
5 H :dxz -0.0000 -1.5480 0.3194 -2.9690 -2.0379
6 H :fxxx -0.0023 0.3216 0.0270 -0.3953 -0.2129
7 H :fxyy 0.0070 0.3216 0.0270 -0.3953 -0.2129
8 H :fxzz 0.0000 0.2941 0.0855 -0.6505 -0.2798
9 Cl :px -0.0000 -0.6839 0.8951 0.5650 -0.9234
10 Cl :px -0.0000 -2.3434 4.2763 2.0372 -2.9846
11 Cl :px 0.0000 2.9373 -11.5656 -0.4882 5.7981
12 Cl :px 0.0000 9.7290 30.5683 9.8246 3.4488
13 Cl :px 0.0000 0.8004 -2.6470 -0.6566 0.9088
14 Cl :dxz 0.0000 0.0098 0.0248 0.5082 0.2070
15 Cl :dxz -0.0000 -2.8662 0.3578 -4.1058 -3.6693
16 Cl :dxz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453
17 Cl :fxxx -0.0207 -0.0564 -0.1633 -0.1364 -0.0361
18 Cl :fxyy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361
19 Cl :fxzz -0.0000 0.2722 -0.2167 0.2994 0.3408
20 Cl :fxxx 0.2169 -0.6313 -4.1589 -1.0384 -0.0784
21 Cl :fxyy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784
22 Cl :fxzz 0.0000 1.6356 -4.0820 -1.4212 1.2117
23 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233
24 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233
25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671
2 H :py -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325
3 H :py 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437
4 H :dyz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700
5 H :dyz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988
6 H :fxxy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
7 H :fyyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
8 H :fyzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771
9 Cl :py 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613
10 Cl :py -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569
11 Cl :py 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561
12 Cl :py 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617
13 Cl :py 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168
14 Cl :dyz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655
15 Cl :dyz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410
16 Cl :dyz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502
17 Cl :fxxy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
18 Cl :fyyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
19 Cl :fyzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609
20 Cl :fxxy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
21 Cl :fyyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
22 Cl :fyzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401
23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096
Orbital 8 9 10 11 12
1 H :py 0.0000 0.9427 0.1225 -1.1810 -0.5017
2 H :py -0.0000 -6.7493 -0.0974 2.2419 -4.1350
3 H :py 0.0000 -7.8050 0.1281 -3.6235 -3.8314
4 H :dyz 0.0000 -0.1107 0.0573 -0.1327 -0.2484
5 H :dyz -0.0000 -1.5480 0.3194 -2.9690 -2.0379
6 H :fxxy 0.0070 0.3216 0.0270 -0.3953 -0.2129
7 H :fyyy -0.0023 0.3216 0.0270 -0.3953 -0.2129
8 H :fyzz 0.0000 0.2941 0.0855 -0.6505 -0.2798
9 Cl :py -0.0000 -0.6839 0.8951 0.5650 -0.9234
10 Cl :py -0.0000 -2.3434 4.2763 2.0372 -2.9846
11 Cl :py 0.0000 2.9373 -11.5656 -0.4882 5.7981
12 Cl :py -0.0000 9.7290 30.5683 9.8246 3.4488
13 Cl :py 0.0000 0.8004 -2.6470 -0.6566 0.9088
14 Cl :dyz 0.0000 0.0098 0.0248 0.5082 0.2070
15 Cl :dyz -0.0000 -2.8662 0.3578 -4.1058 -3.6693
16 Cl :dyz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453
17 Cl :fxxy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361
18 Cl :fyyy -0.0207 -0.0564 -0.1633 -0.1364 -0.0361
19 Cl :fyzz 0.0000 0.2722 -0.2167 0.2994 0.3408
20 Cl :fxxy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784
21 Cl :fyyy 0.2169 -0.6313 -4.1589 -1.0384 -0.0784
22 Cl :fyzz 0.0000 1.6356 -4.0820 -1.4212 1.2117
23 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233
24 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233
25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0034 -0.0001 0.0128 -0.0293 0.0000 0.0200 -0.0867
2 H :dxy -0.0643 -0.3074 -0.4712 3.1431 0.0000 0.1706 -0.5928
3 H :fxyz -0.0088 -0.0405 -0.0332 0.3476 0.0000 0.0494 -0.0372
4 Cl :dxy 0.1449 -0.8957 0.1427 -0.2834 0.0000 -0.3659 -0.0005
5 Cl :dxy 0.1210 1.7081 -0.1001 -1.1036 -0.0000 -2.5921 0.0222
6 Cl :dxy 0.9775 1.0501 -0.0795 -0.3395 0.0000 -0.6146 0.0020
7 Cl :fxyz -0.0130 -0.0337 0.0374 0.4139 0.0000 0.1093 0.9214
8 Cl :fxyz -0.0477 -0.2681 -1.2825 1.4788 -0.0000 0.0411 -0.8627
9 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 -0.2887 0.4557 -0.0273
10 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 0.2887 0.4557 -0.0273
11 Cl :g500 -0.0004 -0.2446 0.1311 -0.3623 0.0000 0.2461 0.5291
Orbital 8 9 10
1 H :dxy 0.1882 -0.4434 0.0431
2 H :dxy 2.7976 2.4443 0.3631
3 H :fxyz 0.4376 1.6383 0.1766
4 Cl :dxy 0.0533 0.4247 -7.4366
5 Cl :dxy -1.3213 -4.8489 25.6536
6 Cl :dxy -0.1521 -0.1235 -0.3621
7 Cl :fxyz 1.3663 0.9513 0.1734
8 Cl :fxyz 0.8832 0.7285 0.1210
9 Cl :g500 0.0964 0.3849 -2.6307
10 Cl :g500 0.0964 0.3849 -2.6307
11 Cl :g500 -1.1218 0.0806 -2.7240
Total CPU time used in SIRIUS : 1.40 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 19:03:43 2020
Host name : nazare074.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -459.4017657789324289
Iter. 1: Coupled cluster CC2 energy : -459.4017374491551777
Iter. 2: Coupled cluster CC2 energy : -459.4029079928928923
Iter. 3: Coupled cluster CC2 energy : -459.4029846044477949
Iter. 4: Coupled cluster CC2 energy : -459.4029349996380915
Iter. 5: Coupled cluster CC2 energy : -459.4029373450598541
Iter. 6: Coupled cluster CC2 energy : -459.4029384715006472
Iter. 7: Coupled cluster CC2 energy : -459.4029383523031811
Iter. 8: Coupled cluster CC2 energy : -459.4029383159636950
Iter. 9: Coupled cluster CC2 energy : -459.4029383201204269
CC2 energy converged to within 0.10D-07 is -459.402938320120
Final 2-norm of the CC vector function: 1.74637978D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0351469041
Total MP2 energy: -459.4017657789
Total CC2 energy: -459.4029383201
+--------------------------------------------+
! 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 0.5263518827 14.3227633095
2 0.5670233856 15.4294912016
3 0.5726089033 15.5814808694
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.876586437429580
@@ 1 2 -458.835914934520304
@@ 1 3 -458.830329416831773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6718 %
Double Excitation Contribution : 2.3282 %
||T1||/||T2|| : 6.4770
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 | | -0.693175 |
| 3 3 | 1 2 | 285 | | 0.693175 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047602 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8207 %
Double Excitation Contribution : 3.1793 %
||T1||/||T2|| : 5.5184
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 | | 0.609997 |
| 1 1 | 2 5 | 174 | | -0.204593 |
| 2 2 | 1 2 | 239 | | -0.504064 |
| 3 3 | 1 2 | 285 | | -0.504064 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.042120 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.042120 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.036819 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.057038 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.036819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7650 %
Double Excitation Contribution : 4.2350 %
||T1||/||T2|| : 4.7553
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 | | 0.751796 |
| 2 2 | 1 2 | 239 | | 0.410756 |
| 3 3 | 1 2 | 285 | | 0.410756 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.046355 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046355 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.046996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041158
--------------------------
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 0.4933866114 13.4257326463
2 0.5144648882 13.9993017345
3 0.5280692173 14.3694943610
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.909551708739855
@@ 1 2 -458.888473431951184
@@ 1 3 -458.874869102835760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.2351 % / 0.3439 %
||T1||/||T2|| : 13.1046
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 | | 0.665541 |
| 3 3 | 1 2 | 285 | | 0.665541 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2460 %
Double Excitation Contribution (+/-): 0.1860 % / 0.5680 %
||T1||/||T2|| : 11.4729
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 | | -0.691295 |
| 3 3 | 1 2 | 285 | | 0.691295 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4637 %
Double Excitation Contribution (+/-): 0.1567 % / 0.3795 %
||T1||/||T2|| : 13.6191
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 | | 0.652432 |
| 3 3 | 2 2 | 286 | | 0.652432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.003879 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003096 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003487 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003639 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004858 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003463 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003464 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004503 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.005528 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003057 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003361 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006106 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003025 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004656 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.003970 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003112 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006893 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003260 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003050 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003145 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003497 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003569 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.003797 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.002995 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003282 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004254 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003090 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004130 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003418 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004352 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003075 |
| 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003178 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.002959 |
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.002952 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003487 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003639 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004858 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003463 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003464 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004503 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.005528 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003057 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003361 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006106 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003025 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004656 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.003970 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003112 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006893 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003260 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003050 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003145 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003497 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003569 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.003797 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.002995 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003282 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004254 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003090 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004130 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003418 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004352 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003075 |
| 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003178 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.002959 |
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.002952 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.009694 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003240 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004870 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007518 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004438 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007046 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004685 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.002975 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004438 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007046 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.006553 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003426 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003846 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004339 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.006553 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003426 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003846 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003649 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004685 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.002975 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003649 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004339 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.009694 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003240 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004870 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003622 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003862 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004415 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003067 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004620 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.010241 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.002969 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.004831 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007403 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003340 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004830 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006293 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003164 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004503 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.010241 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.004831 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007403 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004830 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.002959 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006293 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003535 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003407 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.009667 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003407 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003056 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009667 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003056 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003535 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003622 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003862 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004415 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004503 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.010241 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.004831 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007403 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004830 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.002959 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006293 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003067 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004620 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.010241 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.002969 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.004831 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007403 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003340 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004830 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006293 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003164 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003535 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.002929
*******************************************************************************
--------------------------
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 0.3795163810 10.3271660560
2 0.4577498185 12.4560061823
3 0.5233018831 14.2397685997
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.023421939170191
@@ 2 2 -458.945188501656048
@@ 2 3 -458.879636436987767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0179 %
Double Excitation Contribution : 2.9821 %
||T1||/||T2|| : 5.7038
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 | | 0.960553 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077152 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2864 %
Double Excitation Contribution : 2.7136 %
||T1||/||T2|| : 5.9876
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 | | 0.890356 |
| 1 2 | 3 2 | 161 | | -0.326494 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045610 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048299 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.056864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.032946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2494 %
Double Excitation Contribution : 2.7506 %
||T1||/||T2|| : 5.9461
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 | | 0.385896 |
| 1 2 | 3 2 | 161 | | 0.850265 |
| 1 2 | 5 2 | 163 | | 0.226865 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.049924 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.033754 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.036894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033170
*******************************************************************************
--------------------------
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 0.3682302232 10.0200540809
2 0.4288635636 11.6699712029
3 0.5049657897 13.7408181168
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.034708096932548
@@ 2 2 -458.974074756515108
@@ 2 3 -458.897972530407230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1490 %
Double Excitation Contribution (+/-): 0.2320 % / 0.6191 %
||T1||/||T2|| : 10.7936
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 | | 0.941913 |
| 1 2 | 3 2 | 161 | | 0.285753 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028987 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020705 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3113 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5161 %
||T1||/||T2|| : 12.0085
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 | | 0.206879 |
| 1 2 | 2 2 | 160 | | 0.765130 |
| 1 2 | 3 2 | 161 | | -0.484820 |
| 1 2 | 5 2 | 163 | | -0.301700 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.017878 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2180 % / 0.6102 %
||T1||/||T2|| : 10.9428
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 | | 0.597442 |
| 1 2 | 3 2 | 161 | | 0.728647 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020415 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
*******************************************************************************
--------------------------
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 0.3795163810 10.3271660560
2 0.4577498185 12.4560061823
3 0.5233018831 14.2397685997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.023421939170134
@@ 3 2 -458.945188501655878
@@ 3 3 -458.879636436987994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0179 %
Double Excitation Contribution : 2.9821 %
||T1||/||T2|| : 5.7038
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 | | 0.960553 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077152 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2864 %
Double Excitation Contribution : 2.7136 %
||T1||/||T2|| : 5.9876
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 | | 0.890356 |
| 1 3 | 3 2 | 183 | | -0.326494 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045610 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.056864 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.032946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2494 %
Double Excitation Contribution : 2.7506 %
||T1||/||T2|| : 5.9461
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 | | 0.385896 |
| 1 3 | 3 2 | 183 | | 0.850265 |
| 1 3 | 5 2 | 185 | | 0.226865 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.036894 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.033754 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.049924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033170
*******************************************************************************
--------------------------
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 0.3682302232 10.0200540809
2 0.4288635636 11.6699712029
3 0.5049657897 13.7408181168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.034708096932548
@@ 3 2 -458.974074756514710
@@ 3 3 -458.897972530408083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1490 %
Double Excitation Contribution (+/-): 0.2320 % / 0.6191 %
||T1||/||T2|| : 10.7936
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 | | 0.941913 |
| 1 3 | 3 2 | 183 | | 0.285753 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028987 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027511 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3113 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5161 %
||T1||/||T2|| : 12.0085
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 | | 0.206879 |
| 1 3 | 2 2 | 182 | | 0.765130 |
| 1 3 | 3 2 | 183 | | -0.484820 |
| 1 3 | 5 2 | 185 | | -0.301700 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.017878 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2180 % / 0.6102 %
||T1||/||T2|| : 10.9428
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 | | 0.597442 |
| 1 3 | 3 2 | 183 | | 0.728647 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020415 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
*******************************************************************************
--------------------------
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. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5263519000 14.3227637816
2 0.5298914002 14.4190784809
3 0.5895630491 16.0428266439
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.876586420081537
@@ 4 2 -458.873046919900389
@@ 4 3 -458.813375271061318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution : 2.8253 %
||T1||/||T2|| : 5.8647
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 | | 0.691408 |
| 3 2 | 1 2 | 79 | | 0.691410 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050231 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044730 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044730 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3155 %
Double Excitation Contribution : 2.6845 %
||T1||/||T2|| : 6.0208
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 | | -0.689901 |
| 3 2 | 1 2 | 79 | | 0.689902 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042006 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042006 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042006 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6709 %
Double Excitation Contribution : 2.3291 %
||T1||/||T2|| : 6.4757
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 | | -0.690725 |
| 3 2 | 2 2 | 80 | | 0.690712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007202 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007202 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009262 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008696 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009262 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.006345 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008696 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.006345 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008241 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022729 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011596 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010668 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022729 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010668 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008296 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.012002 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019368 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008362 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.010355 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.013163 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019368 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010355 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.013163 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022729 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019368 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010668 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010355 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.013163 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008296 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008241 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.012002 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022730 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019368 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011596 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008363 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010668 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.010355 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.013163 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.006904 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008882 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.013001 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007459 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007721 |
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | -0.006424 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007721 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.006903 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.006903 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008882 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | -0.006424 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008882 |
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | 0.006424 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.006904 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008882 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.013001 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007721 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007459 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.013001 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.013001 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | -0.006424 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007721 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007459 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007459 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.007165 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010533 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011703 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.009069 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.007165 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007649 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009100 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016062 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011460 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009327 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013028 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007235 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011712 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011727 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006917 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011703 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.006236 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021214 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010700 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011643 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013028 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007464 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007916 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008114 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007188 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011727 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006917 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011703 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.007165 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.006236 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011727 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.010273 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006332 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.006917 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012686 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009392 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013028 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010557 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010031 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008245 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013028 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.006236 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.006236 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010533 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011703 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.009070 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.007165 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010701 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011644 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013028 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007464 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007649 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009100 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010558 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010031 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008245 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013028 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013028 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011712 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012686 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007916 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008114 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007235 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011727 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.010274 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006332 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.006917 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009393 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013028 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021214 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016063 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011460 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009327 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.006105
*******************************************************************************
--------------------------
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. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5144654549 13.9993171548
2 0.5310855177 14.4515720699
3 0.5615908575 15.2816645926
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.888472865266522
@@ 4 2 -458.871852802440401
@@ 4 3 -458.841347462606620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2460 %
Double Excitation Contribution (+/-): 0.1860 % / 0.5679 %
||T1||/||T2|| : 11.4730
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 | | 0.691293 |
| 3 2 | 1 2 | 79 | | 0.691295 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019341 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1336 %
Double Excitation Contribution (+/-): 0.1973 % / 0.6691 %
||T1||/||T2|| : 10.6966
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 | | -0.697294 |
| 3 2 | 1 2 | 79 | | 0.697297 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024056 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4576 %
Double Excitation Contribution (+/-): 0.1230 % / 0.4194 %
||T1||/||T2|| : 13.5412
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 | | 0.688701 |
| 3 2 | 2 2 | 80 | | 0.688744 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003659 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003659 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004556 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004253 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004556 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003016 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004253 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003015 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.002968 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004329 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006151 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002980 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.003977 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004157 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010569 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005114 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005178 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003359 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003490 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003229 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004190 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008209 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004868 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.005783 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004157 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010569 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004189 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008208 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005114 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004868 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.005783 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.002968 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004328 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006151 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005176 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002980 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003358 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.003977 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003490 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003228 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003253 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004933 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003531 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004716 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003531 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003731 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004699 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003120 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004517 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003730 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004813 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004700 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006258 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003748 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003718 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004716 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006371 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006258 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003252 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004649 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003120 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003748 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004003 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004933 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003156 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003718 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005010 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004685 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003401 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005707 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004419 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.002992 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003504 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003218 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003613 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004358 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006263 |
| 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | 0.002983 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005618 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004579 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003346 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004489 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003678 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010596 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003806 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005355 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004367 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003237 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003779 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003114 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003937 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003481 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003397 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005586 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003626 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | 0.003047 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005205 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005756 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005019 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003094 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003412 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006066 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004102 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003604 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004553 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006396 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003409 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004863 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003988 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003305 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003397 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003678 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005008 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004683 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003400 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005705 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004418 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.002992 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003504 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003806 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005355 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004367 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003218 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003612 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004358 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004862 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003988 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003305 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003408 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004488 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005586 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006066 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003237 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003779 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003113 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003936 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003346 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | 0.003047 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005205 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005756 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005019 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003093 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003411 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004553 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006396 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010595 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004101 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006261 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003603 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003626 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005618 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | -0.002983 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004579 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
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 : -459.4029383201204269
Iter. 1: Coupled cluster CCSD energy : -459.4121911739723032
Iter. 2: Coupled cluster CCSD energy : -459.4163880900139816
Iter. 3: Coupled cluster CCSD energy : -459.4162981860864647
Iter. 4: Coupled cluster CCSD energy : -459.4162717971366874
Iter. 5: Coupled cluster CCSD energy : -459.4162781438153615
Iter. 6: Coupled cluster CCSD energy : -459.4162775392153435
Iter. 7: Coupled cluster CCSD energy : -459.4162775252852953
Iter. 8: Coupled cluster CCSD energy : -459.4162775649750756
Iter. 9: Coupled cluster CCSD energy : -459.4162775572993951
CCSD energy converged to within 0.10D-07 is -459.416277557299
Final 2-norm of the CC vector function: 3.67216099D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.4029383201
Total CCSD energy: -459.4162775573
+--------------------------------------------+
! 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 0.5235687510 14.2470304444
2 0.5632965931 15.3280800182
3 0.5691461055 15.4872533481
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.892708806276971
@@ 1 2 -458.852980964230255
@@ 1 3 -458.847131451807400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8806 %
Double Excitation Contribution : 3.1194 %
||T1||/||T2|| : 5.5729
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 | | -0.689998 |
| 3 3 | 1 2 | 285 | | 0.689998 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052971 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8767 %
Double Excitation Contribution : 5.1233 %
||T1||/||T2|| : 4.3033
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 | | 0.833551 |
| 1 1 | 3 5 | 175 | | 0.196816 |
| 2 2 | 1 2 | 239 | | -0.290177 |
| 3 3 | 1 2 | 285 | | -0.290177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049492 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.054793 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.049068 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.054793 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.049068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1738 %
Double Excitation Contribution : 4.8262 %
||T1||/||T2|| : 4.4407
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 | | 0.450529 |
| 1 1 | 2 5 | 174 | | 0.259758 |
| 2 2 | 1 2 | 239 | | 0.575926 |
| 3 3 | 1 2 | 285 | | 0.575926 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.044365 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.064332 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.044365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043937
--------------------------
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 0.4920723265 13.3899691350
2 0.5125175706 13.9463125287
3 0.5248243708 14.2811975956
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.924205230816028
@@ 1 2 -458.903759986673606
@@ 1 3 -458.891453186536467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.2680 % / 0.4376 %
||T1||/||T2|| : 11.8632
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 | | 0.662154 |
| 3 3 | 1 2 | 285 | | 0.662154 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0784 %
Double Excitation Contribution (+/-): 0.1689 % / 0.7527 %
||T1||/||T2|| : 10.3687
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 | | -0.689398 |
| 3 3 | 1 2 | 285 | | 0.689398 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2791 %
Double Excitation Contribution (+/-): 0.1661 % / 0.5549 %
||T1||/||T2|| : 11.7348
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 | | 0.647377 |
| 3 3 | 2 2 | 286 | | 0.647377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.004560 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.003584 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003565 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004463 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004437 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004790 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004405 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004140 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006842 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003788 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006820 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.005891 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.004792 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003415 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008281 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003784 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006319 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003767 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004460 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004265 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003462 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005229 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003715 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003472 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004829 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003934 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005198 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004463 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004437 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004790 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004405 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004140 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006842 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003788 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006820 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.005891 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.004792 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003415 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008281 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003784 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006319 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003767 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004460 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004265 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003462 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005229 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003715 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003472 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004829 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003934 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005198 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.012259 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005714 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008516 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005527 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007791 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004473 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005527 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007791 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007093 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003510 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003972 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004668 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007093 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003510 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003972 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003703 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004473 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003703 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004668 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.012259 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005714 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003581 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003579 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005166 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003861 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005465 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.012290 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003778 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006275 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010055 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003876 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006299 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007570 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003954 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004140 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.012290 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006275 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010055 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006299 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007570 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003622 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003738 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010047 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003738 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010047 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003622 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003581 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003579 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005166 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004140 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.012290 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006275 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010055 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006299 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007570 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003861 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005465 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.012290 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003778 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006275 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010055 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003876 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006299 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007570 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003954 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003622 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9178
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003396
*******************************************************************************
--------------------------
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 0.3787167828 10.3054078823
2 0.4549900132 12.3809080600
3 0.5200786970 14.1520612424
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.037560774543749
@@ 2 2 -458.961287544132063
@@ 2 3 -458.896198860340519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4023 %
Double Excitation Contribution : 3.5977 %
||T1||/||T2|| : 5.1764
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 | | 0.955106 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080855 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.039500 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution : 3.5766 %
||T1||/||T2|| : 5.1922
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 | | 0.878670 |
| 1 2 | 3 2 | 161 | | -0.335669 |
| 1 2 | 5 2 | 163 | | -0.197838 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045151 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051125 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution : 3.7049 %
||T1||/||T2|| : 5.0982
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 | | 0.398735 |
| 1 2 | 3 2 | 161 | | 0.836323 |
| 1 2 | 5 2 | 163 | | 0.228848 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.056697 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.039500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
*******************************************************************************
--------------------------
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 0.3671298756 9.9901120986
2 0.4264259806 11.6036411941
3 0.5027792040 13.6813180923
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.049147681749105
@@ 2 2 -458.989851576738658
@@ 2 3 -458.913498353319596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.2135 % / 0.7701 %
||T1||/||T2|| : 10.0330
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 | | 0.937241 |
| 1 2 | 3 2 | 161 | | 0.296388 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030733 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1379 %
Double Excitation Contribution (+/-): 0.1647 % / 0.6974 %
||T1||/||T2|| : 10.7237
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 | | 0.219094 |
| 1 2 | 2 2 | 160 | | 0.758321 |
| 1 2 | 3 2 | 161 | | -0.484984 |
| 1 2 | 5 2 | 163 | | -0.307593 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9927 %
Double Excitation Contribution (+/-): 0.2053 % / 0.8020 %
||T1||/||T2|| : 9.9133
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 | | 0.601963 |
| 1 2 | 3 2 | 161 | | 0.721972 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021291 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020073
*******************************************************************************
--------------------------
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 0.3787167828 10.3054078823
2 0.4549900132 12.3809080600
3 0.5200786970 14.1520612424
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.037560774544318
@@ 3 2 -458.961287544132404
@@ 3 3 -458.896198860340519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4023 %
Double Excitation Contribution : 3.5977 %
||T1||/||T2|| : 5.1764
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 | | 0.955106 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080855 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.039500 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution : 3.5766 %
||T1||/||T2|| : 5.1922
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 | | 0.878670 |
| 1 3 | 3 2 | 183 | | -0.335669 |
| 1 3 | 5 2 | 185 | | -0.197838 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045151 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060859 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution : 3.7049 %
||T1||/||T2|| : 5.0982
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 | | 0.398735 |
| 1 3 | 3 2 | 183 | | 0.836323 |
| 1 3 | 5 2 | 185 | | 0.228848 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.039500 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.056697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
*******************************************************************************
--------------------------
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 0.3671298755 9.9901120985
2 0.4264259806 11.6036411941
3 0.5027792040 13.6813180923
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.049147681749787
@@ 3 2 -458.989851576739341
@@ 3 3 -458.913498353320392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.2135 % / 0.7701 %
||T1||/||T2|| : 10.0330
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 | | 0.937241 |
| 1 3 | 3 2 | 183 | | 0.296388 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030733 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1379 %
Double Excitation Contribution (+/-): 0.1647 % / 0.6974 %
||T1||/||T2|| : 10.7237
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 | | 0.219094 |
| 1 3 | 2 2 | 182 | | 0.758321 |
| 1 3 | 3 2 | 183 | | -0.484984 |
| 1 3 | 5 2 | 185 | | -0.307593 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9927 %
Double Excitation Contribution (+/-): 0.2053 % / 0.8020 %
||T1||/||T2|| : 9.9133
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 | | 0.601963 |
| 1 3 | 3 2 | 183 | | 0.721972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021291 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020073
*******************************************************************************
--------------------------
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 0.5235687164 14.2470295025
2 0.5271429596 14.3442896083
3 0.5834279456 15.8758819857
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.892708840891942
@@ 4 2 -458.889134597660131
@@ 4 3 -458.832849611729614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2651 %
Double Excitation Contribution : 3.7349 %
||T1||/||T2|| : 5.0769
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 | | 0.687803 |
| 3 2 | 1 2 | 79 | | 0.687803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057181 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048424 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048424 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4618 %
Double Excitation Contribution : 3.5382 %
||T1||/||T2|| : 5.2214
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 | | -0.685926 |
| 3 2 | 1 2 | 79 | | 0.685926 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045449 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045449 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045449 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4430 %
Double Excitation Contribution : 3.5570 %
||T1||/||T2|| : 5.2070
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 | | -0.685539 |
| 3 2 | 2 2 | 80 | | 0.685535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008272 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009749 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008273 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009749 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009837 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.026907 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.014846 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007912 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013787 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026907 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013787 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011141 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015608 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025760 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012614 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013600 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015465 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025760 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013601 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015465 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026908 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025760 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013787 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013601 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015465 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011141 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009837 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015608 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.026908 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025761 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.014846 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012614 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007912 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013787 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013601 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015465 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.009196 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012890 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.015089 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008786 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007684 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007684 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.009196 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.009196 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012890 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012890 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.009196 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012890 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.015089 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007684 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008786 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.015089 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.015089 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007684 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008786 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008786 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008811 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013535 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019457 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.010603 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011066 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009846 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008811 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007781 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010015 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018106 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011634 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009666 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018189 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013105 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.016962 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010297 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019457 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009846 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009981 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028617 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.014810 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014071 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018189 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011152 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008618 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007831 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.016962 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010297 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019457 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009846 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008811 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016962 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013658 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008239 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010297 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013333 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009330 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018189 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010028 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008262 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008323 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018189 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009981 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013535 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019457 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010603 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011066 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009846 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008811 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.014810 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014071 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018189 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011152 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007781 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010015 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010028 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008262 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008323 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018189 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018189 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013105 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013333 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008618 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016962 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013658 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008239 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010297 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009330 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018189 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028618 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018106 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011635 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009666 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.007544
*******************************************************************************
--------------------------
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 0.5125176346 13.9463142693
2 0.5278123923 14.3625057990
3 0.5575279556 15.1711074070
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.903759922705092
@@ 4 2 -458.888465164951356
@@ 4 3 -458.858749601722252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0784 %
Double Excitation Contribution (+/-): 0.1689 % / 0.7527 %
||T1||/||T2|| : 10.3688
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 | | 0.689398 |
| 3 2 | 1 2 | 79 | | 0.689398 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021456 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9037 %
Double Excitation Contribution (+/-): 0.1835 % / 0.9128 %
||T1||/||T2|| : 9.4983
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 | | -0.696145 |
| 3 2 | 1 2 | 79 | | 0.696145 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027444 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2389 %
Double Excitation Contribution (+/-): 0.1239 % / 0.6371 %
||T1||/||T2|| : 11.4190
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 | | 0.687084 |
| 3 2 | 2 2 | 80 | | 0.687085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003759 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003759 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004544 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005019 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004544 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003593 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005019 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003593 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003694 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004883 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006551 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003831 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004694 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003813 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013423 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006922 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005389 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003581 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003789 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004470 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011999 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.006724 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007255 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003813 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013423 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004471 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011999 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006922 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.006724 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007255 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003694 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004883 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006551 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005389 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003831 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003581 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004694 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003789 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005324 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003584 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004880 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003584 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005258 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006949 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004699 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005258 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003835 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005476 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006949 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007653 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004028 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004516 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004880 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006178 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007653 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004937 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004028 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004099 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005324 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004516 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.006534 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004984 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003739 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003872 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.009969 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005340 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005488 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004993 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004591 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003934 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005066 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006802 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005862 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004945 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004757 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004106 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014305 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005026 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006636 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005847 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003607 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003732 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004531 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004029 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003672 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004619 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003536 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003703 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005173 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008726 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006888 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004127 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005216 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006949 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004377 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004752 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009203 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004985 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003662 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003672 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003536 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004106 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.006534 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004984 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003739 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003872 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009969 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005340 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005488 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004993 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004591 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005026 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006636 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005847 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003607 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003934 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005066 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004985 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003662 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004757 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004619 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006949 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003732 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004531 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005173 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008726 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006888 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004127 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005216 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004752 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009203 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014305 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004377 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006802 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003703 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005862 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004945 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.003490
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 : -459.4162775572993951
Iter. 1: Coupled cluster CC3 energy : -459.4263215143278103
Iter. 2: Coupled cluster CC3 energy : -459.4266947032597841
Iter. 3: Coupled cluster CC3 energy : -459.4268409654667380
Iter. 4: Coupled cluster CC3 energy : -459.4268428218469467
Iter. 5: Coupled cluster CC3 energy : -459.4268388176326994
Iter. 6: Coupled cluster CC3 energy : -459.4268394897108010
Iter. 7: Coupled cluster CC3 energy : -459.4268395346068132
Iter. 8: Coupled cluster CC3 energy : -459.4268395342762688
CC3 energy converged to within 0.10D-07 is -459.426839534276
Final 2-norm of the CC vector function: 6.42553376D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.4162775573
Total CC3 energy: -459.4268395343
+--------------------------------------------+
! 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= 0.569146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5212877289 14.1849606745
2 0.5596113664 15.2277998993
3 0.5650056836 15.3745867386
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.905551805394282
@@ 1 2 -458.867228167880569
@@ 1 3 -458.861833850626454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2904 %
Double Excitation Contribution : 3.7096 %
||T1||/||T2|| : 5.0948
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 | | -0.688052 |
| 3 3 | 1 2 | 285 | | 0.688052 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3215 %
Double Excitation Contribution : 6.6785 %
||T1||/||T2|| : 3.7381
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 | | 0.847503 |
| 1 1 | 3 5 | 175 | | 0.194600 |
| 2 2 | 1 2 | 239 | | -0.261879 |
| 3 3 | 1 2 | 285 | | -0.261879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058842 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067865 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058502 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067865 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193206
Printed all double excitations greater than 0.051686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0484 %
Double Excitation Contribution : 5.9516 %
||T1||/||T2|| : 3.9752
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 | | 0.378856 |
| 1 1 | 2 5 | 174 | | 0.261693 |
| 2 2 | 1 2 | 239 | | 0.596443 |
| 3 3 | 1 2 | 285 | | 0.596443 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052762 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.081228 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048792
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= 0.565006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521290 14.185013
2 0.559617 15.227961
3 0.565007 15.374610
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 -458.861832987458968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2904 %
Double Excitation Contribution : 3.7096 %
||T1||/||T2|| : 5.0948
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 | | -0.688052 |
| 3 3 | 1 2 | 285 | | 0.688052 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3242 %
Double Excitation Contribution : 6.6758 %
||T1||/||T2|| : 3.7389
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 | | 0.847447 |
| 1 1 | 3 5 | 175 | | 0.194585 |
| 2 2 | 1 2 | 239 | | -0.261985 |
| 3 3 | 1 2 | 285 | | -0.261985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058825 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067838 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058488 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067838 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193209
Printed all double excitations greater than 0.051675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0476 %
Double Excitation Contribution : 5.9524 %
||T1||/||T2|| : 3.9749
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 | | 0.379068 |
| 1 1 | 2 5 | 174 | | 0.261662 |
| 2 2 | 1 2 | 239 | | 0.596379 |
| 3 3 | 1 2 | 285 | | 0.596379 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052757 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.081219 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048795
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= 0.559617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521292 14.185080
2 0.559619 15.228021
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.867220047023011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2904 %
Double Excitation Contribution : 3.7096 %
||T1||/||T2|| : 5.0948
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 | | -0.688052 |
| 3 3 | 1 2 | 285 | | 0.688052 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3242 %
Double Excitation Contribution : 6.6758 %
||T1||/||T2|| : 3.7389
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 | | 0.847447 |
| 1 1 | 3 5 | 175 | | 0.194585 |
| 2 2 | 1 2 | 239 | | -0.261985 |
| 3 3 | 1 2 | 285 | | -0.261985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058825 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067838 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058488 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067838 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.193209
Printed all double excitations greater than 0.051675
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521344 14.186492
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.905495546839688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3008 %
Double Excitation Contribution : 3.6992 %
||T1||/||T2|| : 5.1022
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 | | -0.688091 |
| 3 3 | 1 2 | 285 | | 0.688091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059523 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038467
--------------------------
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= 0.524824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4912566523 13.3677735104
2 0.5108233888 13.9002114958
3 0.5244773732 14.2717553113
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.935582882014046
@@ 1 2 -458.916016145484548
@@ 1 3 -458.902362161087240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1592 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5000 %
||T1||/||T2|| : 10.8597
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 | | 0.663214 |
| 3 3 | 1 2 | 285 | | 0.663214 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9152 %
||T1||/||T2|| : 9.3972
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 | | -0.689478 |
| 3 3 | 1 2 | 285 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1591 %
Double Excitation Contribution (+/-): 0.1927 % / 0.6483 %
||T1||/||T2|| : 10.8589
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 | | -0.215015 |
| 1 1 | 3 5 | 175 | | -0.205399 |
| 2 2 | 2 2 | 240 | | 0.644566 |
| 3 3 | 2 2 | 286 | | 0.644566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005832 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004166 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004177 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003879 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004841 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004915 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005415 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004675 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004429 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.007385 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003995 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004652 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009004 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003926 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007511 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005649 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003895 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009715 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004578 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007165 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004115 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004823 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003672 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004517 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005415 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003871 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003745 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.005176 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004072 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005814 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003879 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004841 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004915 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005415 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004675 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004429 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.007385 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003995 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004652 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009004 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003926 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007511 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005649 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003895 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009715 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004578 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007165 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004115 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004823 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003672 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004517 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005415 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003871 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003745 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.005176 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004072 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005814 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.013627 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006038 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009631 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.006624 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.009033 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004684 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.006624 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.009033 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007716 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003865 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004312 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004870 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007716 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003865 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004312 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003877 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004684 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003877 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004870 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.013627 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006038 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003713 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005349 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004127 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006000 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013177 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003981 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006519 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010924 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004188 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006557 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007892 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004090 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004429 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013177 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006519 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010924 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006557 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007892 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003727 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003853 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010597 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003853 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010597 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003727 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003713 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005349 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004429 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013177 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006519 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010924 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006557 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007892 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004127 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006000 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013177 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003981 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006519 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010924 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004188 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006557 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007892 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004090 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003727 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003668
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= 0.524477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491257 13.367772
2 0.510823 13.900209
3 0.524477 14.271756
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 -458.902362118881513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1592 %
Double Excitation Contribution (+/-): 0.3408 % / 0.5000 %
||T1||/||T2|| : 10.8597
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 | | 0.663214 |
| 3 3 | 1 2 | 285 | | 0.663214 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9152 %
||T1||/||T2|| : 9.3972
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 | | -0.689478 |
| 3 3 | 1 2 | 285 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1591 %
Double Excitation Contribution (+/-): 0.1927 % / 0.6483 %
||T1||/||T2|| : 10.8589
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 | | -0.215015 |
| 1 1 | 3 5 | 175 | | -0.205399 |
| 2 2 | 2 2 | 240 | | 0.644566 |
| 3 3 | 2 2 | 286 | | 0.644566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005832 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004166 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004177 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003879 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004841 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004915 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005415 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004675 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004429 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.007385 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003995 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004652 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009004 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003926 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007510 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005649 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003895 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009715 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004578 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007165 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004115 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004823 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003672 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004517 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005415 |
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003871 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003745 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.005176 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004072 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005814 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003879 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004841 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004915 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005415 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004675 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004429 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.007385 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003995 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004652 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009004 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003926 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007510 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005649 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003895 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009715 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004578 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007165 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004115 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004823 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003672 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004517 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005415 |
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003871 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003745 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.005176 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004072 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005814 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.013627 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006038 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009631 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.006624 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.009033 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004684 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.006624 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.009033 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007716 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003865 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004312 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004870 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007716 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003865 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004312 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003877 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004684 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003877 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004870 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.013627 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006038 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003713 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005349 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004127 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006000 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013177 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003981 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006519 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010924 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004188 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006557 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007892 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004090 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004429 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013177 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006519 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010924 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006557 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007892 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003727 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003853 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010597 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003853 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010597 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003727 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003713 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005349 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004429 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013177 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006519 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010924 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006557 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007892 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004127 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006000 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013177 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003981 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006519 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010924 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004188 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006557 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007892 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004090 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003727 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003668
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= 0.510823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491266 13.368017
2 0.510820 13.900114
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.916019738884415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.3405 % / 0.4996 %
||T1||/||T2|| : 10.8639
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 | | 0.663219 |
| 3 3 | 1 2 | 285 | | 0.663219 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9152 %
||T1||/||T2|| : 9.3972
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 | | -0.689478 |
| 3 3 | 1 2 | 285 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491262 13.367916
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.935577655803911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.3405 % / 0.4996 %
||T1||/||T2|| : 10.8639
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 | | 0.663219 |
| 3 3 | 1 2 | 285 | | 0.663219 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018332
*******************************************************************************
--------------------------
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= 0.520079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3761017987 10.2342505466
2 0.4528700973 12.3232222140
3 0.5180125394 14.0958382365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.050737735572397
@@ 2 2 -458.973969437006645
@@ 2 3 -458.908826994827166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5813 %
Double Excitation Contribution : 4.4187 %
||T1||/||T2|| : 4.6509
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 | | 0.951342 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093226 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042308 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7462 %
Double Excitation Contribution : 4.2538 %
||T1||/||T2|| : 4.7443
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 | | 0.879604 |
| 1 2 | 3 2 | 161 | | -0.328285 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054576 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.059058 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6007 %
Double Excitation Contribution : 4.3993 %
||T1||/||T2|| : 4.6616
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 | | 0.387881 |
| 1 2 | 3 2 | 161 | | 0.837207 |
| 1 2 | 5 2 | 163 | | 0.228631 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064387 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
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= 0.518013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376103 10.234275
2 0.452872 12.323261
3 0.518014 14.095874
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 -458.908825669252622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5813 %
Double Excitation Contribution : 4.4187 %
||T1||/||T2|| : 4.6509
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 | | 0.951342 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093227 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042308 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7462 %
Double Excitation Contribution : 4.2538 %
||T1||/||T2|| : 4.7443
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 | | 0.879606 |
| 1 2 | 3 2 | 161 | | -0.328282 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054577 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.059058 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6007 %
Double Excitation Contribution : 4.3993 %
||T1||/||T2|| : 4.6616
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 | | 0.387874 |
| 1 2 | 3 2 | 161 | | 0.837210 |
| 1 2 | 5 2 | 163 | | 0.228633 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064387 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
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= 0.452872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376174 10.236229
2 0.452946 12.325296
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.973893230747251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6041 %
Double Excitation Contribution : 4.3959 %
||T1||/||T2|| : 4.6635
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 | | 0.951467 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092844 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042253 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7627 %
Double Excitation Contribution : 4.2373 %
||T1||/||T2|| : 4.7540
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 | | 0.879714 |
| 1 2 | 3 2 | 161 | | -0.328274 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054307 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.058850 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041169
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376256 10.238445
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.050583609201055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6284 %
Double Excitation Contribution : 4.3716 %
||T1||/||T2|| : 4.6771
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 | | 0.951597 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092438 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042194 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041817
*******************************************************************************
--------------------------
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= 0.502779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3652473291 9.9388854035
2 0.4253692935 11.5748872774
3 0.5010570209 13.6344551078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.061592205188560
@@ 2 2 -459.001470240745959
@@ 2 3 -458.925782513338504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7807 %
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
||T1||/||T2|| : 9.0010
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 | | 0.938074 |
| 1 2 | 3 2 | 161 | | 0.290989 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035705 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024381 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
||T1||/||T2|| : 9.8033
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 | | 0.209089 |
| 1 2 | 2 2 | 160 | | 0.764889 |
| 1 2 | 3 2 | 161 | | -0.480877 |
| 1 2 | 5 2 | 163 | | -0.303435 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022043 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7658 %
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
||T1||/||T2|| : 8.9457
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 | | 0.594090 |
| 1 2 | 3 2 | 161 | | 0.726933 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025339 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022219
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= 0.501057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365246 9.938855
2 0.425369 11.574880
3 0.501056 13.634432
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 -458.925783371662646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7807 %
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
||T1||/||T2|| : 9.0010
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 | | 0.938077 |
| 1 2 | 3 2 | 161 | | 0.290984 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035705 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024381 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
||T1||/||T2|| : 9.8033
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 | | 0.209079 |
| 1 2 | 2 2 | 160 | | 0.764893 |
| 1 2 | 3 2 | 161 | | -0.480876 |
| 1 2 | 5 2 | 163 | | -0.303434 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022044 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7658 %
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
||T1||/||T2|| : 8.9457
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 | | 0.594083 |
| 1 2 | 3 2 | 161 | | 0.726938 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025339 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022219
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= 0.425369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365314 9.940700
2 0.425437 11.576741
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.001402125607399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.2727 % / 0.9392 %
||T1||/||T2|| : 9.0285
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 | | 0.938126 |
| 1 2 | 3 2 | 161 | | 0.290962 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035530 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024200 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9745 %
Double Excitation Contribution (+/-): 0.2012 % / 0.8243 %
||T1||/||T2|| : 9.8241
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 | | 0.209091 |
| 1 2 | 2 2 | 160 | | 0.764951 |
| 1 2 | 3 2 | 161 | | -0.480855 |
| 1 2 | 5 2 | 163 | | -0.303397 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021944 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020253
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365368 9.942156
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.061472018672873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2713 % / 0.9355 %
||T1||/||T2|| : 9.0478
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 | | 0.938166 |
| 1 2 | 3 2 | 161 | | 0.290937 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035414 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024087 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
*******************************************************************************
--------------------------
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= 0.520079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3761017987 10.2342505466
2 0.4528700973 12.3232222141
3 0.5180125394 14.0958382364
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.050737735572284
@@ 3 2 -458.973969437004712
@@ 3 3 -458.908826994830918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5813 %
Double Excitation Contribution : 4.4187 %
||T1||/||T2|| : 4.6509
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 | | 0.951342 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093226 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042308 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7462 %
Double Excitation Contribution : 4.2538 %
||T1||/||T2|| : 4.7443
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 | | 0.879604 |
| 1 3 | 3 2 | 183 | | -0.328285 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054576 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069628 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.059058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6007 %
Double Excitation Contribution : 4.3993 %
||T1||/||T2|| : 4.6616
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 | | 0.387881 |
| 1 3 | 3 2 | 183 | | 0.837207 |
| 1 3 | 5 2 | 185 | | 0.228631 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044273 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
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= 0.518013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376103 10.234275
2 0.452872 12.323261
3 0.518014 14.095874
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 -458.908825669255009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5813 %
Double Excitation Contribution : 4.4187 %
||T1||/||T2|| : 4.6509
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 | | 0.951342 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093227 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042308 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7462 %
Double Excitation Contribution : 4.2538 %
||T1||/||T2|| : 4.7443
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 | | 0.879606 |
| 1 3 | 3 2 | 183 | | -0.328282 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054577 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069628 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.059058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6007 %
Double Excitation Contribution : 4.3993 %
||T1||/||T2|| : 4.6616
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 | | 0.387874 |
| 1 3 | 3 2 | 183 | | 0.837210 |
| 1 3 | 5 2 | 185 | | 0.228633 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044272 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
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= 0.452872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376174 10.236229
2 0.452946 12.325296
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.973893230746398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6041 %
Double Excitation Contribution : 4.3959 %
||T1||/||T2|| : 4.6635
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 | | 0.951467 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092844 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042253 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7627 %
Double Excitation Contribution : 4.2373 %
||T1||/||T2|| : 4.7540
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 | | 0.879714 |
| 1 3 | 3 2 | 183 | | -0.328274 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054307 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069392 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.058850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041169
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376256 10.238445
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.050583609200999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6284 %
Double Excitation Contribution : 4.3716 %
||T1||/||T2|| : 4.6771
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 | | 0.951597 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092438 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042194 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041817
*******************************************************************************
--------------------------
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= 0.502779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3652473291 9.9388854035
2 0.4253692935 11.5748872774
3 0.5010570209 13.6344551079
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.061592205188447
@@ 3 2 -459.001470240745277
@@ 3 3 -458.925782513334980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7807 %
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
||T1||/||T2|| : 9.0010
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 | | 0.938074 |
| 1 3 | 3 2 | 183 | | 0.290989 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035705 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034054 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
||T1||/||T2|| : 9.8033
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 | | 0.209089 |
| 1 3 | 2 2 | 182 | | 0.764889 |
| 1 3 | 3 2 | 183 | | -0.480877 |
| 1 3 | 5 2 | 185 | | -0.303435 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022043 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7658 %
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
||T1||/||T2|| : 8.9457
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 | | 0.594090 |
| 1 3 | 3 2 | 183 | | 0.726933 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025339 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022219
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= 0.501057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365246 9.938855
2 0.425369 11.574880
3 0.501056 13.634432
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 -458.925783371672708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7807 %
Double Excitation Contribution (+/-): 0.2747 % / 0.9446 %
||T1||/||T2|| : 9.0010
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 | | 0.938077 |
| 1 3 | 3 2 | 183 | | 0.290984 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035705 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034054 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.2023 % / 0.8275 %
||T1||/||T2|| : 9.8033
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 | | 0.209079 |
| 1 3 | 2 2 | 182 | | 0.764893 |
| 1 3 | 3 2 | 183 | | -0.480876 |
| 1 3 | 5 2 | 185 | | -0.303434 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022044 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7658 %
Double Excitation Contribution (+/-): 0.2611 % / 0.9731 %
||T1||/||T2|| : 8.9457
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 | | 0.594083 |
| 1 3 | 3 2 | 183 | | 0.726938 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025339 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022219
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= 0.425369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365314 9.940700
2 0.425437 11.576741
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.001402125608195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.2727 % / 0.9392 %
||T1||/||T2|| : 9.0285
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 | | 0.938126 |
| 1 3 | 3 2 | 183 | | 0.290962 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035530 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033842 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9745 %
Double Excitation Contribution (+/-): 0.2012 % / 0.8243 %
||T1||/||T2|| : 9.8241
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 | | 0.209091 |
| 1 3 | 2 2 | 182 | | 0.764951 |
| 1 3 | 3 2 | 183 | | -0.480855 |
| 1 3 | 5 2 | 185 | | -0.303397 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021944 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020253
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365368 9.942156
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.061472018673214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2713 % / 0.9355 %
||T1||/||T2|| : 9.0478
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 | | 0.938166 |
| 1 3 | 3 2 | 183 | | 0.290937 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035414 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033707 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
*******************************************************************************
--------------------------
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= 0.583428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5212709814 14.1845049531
2 0.5248897058 14.2829754514
3 0.5824384210 15.8489556535
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.905568552848763
@@ 4 2 -458.901949828511817
@@ 4 3 -458.844401113237097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5134 %
Double Excitation Contribution : 4.4866 %
||T1||/||T2|| : 4.6140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.685271 |
| 3 2 | 1 2 | 79 | | 0.685271 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055972 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055972 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6946 %
Double Excitation Contribution : 4.3054 %
||T1||/||T2|| : 4.7145
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 | | -0.683538 |
| 3 2 | 1 2 | 79 | | 0.683538 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053140 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053140 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053140 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9487 %
Double Excitation Contribution : 4.0513 %
||T1||/||T2|| : 4.8666
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 | | -0.684193 |
| 3 2 | 2 2 | 80 | | 0.684193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008648 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009999 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008648 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009999 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010653 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028688 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015692 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008203 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014264 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028688 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014264 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012568 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.017533 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028080 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013560 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014229 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016162 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028080 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014229 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016162 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028688 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028080 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014264 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014229 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016162 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012568 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010653 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.017533 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028688 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028080 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015692 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013560 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008203 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014264 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014229 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016162 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.010704 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014450 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016240 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009093 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008240 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008240 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.010704 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.010704 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014450 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014450 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.010704 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014450 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016240 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.008240 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009093 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016240 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016240 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.008240 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009093 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009093 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009155 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015581 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021349 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011363 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012097 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010392 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009155 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008529 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010836 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019719 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012335 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010137 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018831 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013751 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018116 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010749 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021349 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010392 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010147 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032231 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015881 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014978 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018831 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011479 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008969 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008160 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018116 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010749 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021349 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010392 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009155 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018116 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014600 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008600 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010749 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015998 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010224 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018831 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010906 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008592 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008616 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018831 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010147 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015581 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021349 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011363 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012097 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010392 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009155 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015881 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014978 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018831 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011479 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008529 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010836 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010906 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008592 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008616 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018831 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018831 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013751 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015998 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008969 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018116 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014600 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008600 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010749 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010224 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018831 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032231 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019719 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012335 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010137 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.008051
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= 0.582438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521272 14.184526
2 0.524890 14.282992
3 0.582439 15.848977
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 -458.844400315066537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5134 %
Double Excitation Contribution : 4.4866 %
||T1||/||T2|| : 4.6140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.685271 |
| 3 2 | 1 2 | 79 | | 0.685271 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055972 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055972 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6946 %
Double Excitation Contribution : 4.3054 %
||T1||/||T2|| : 4.7145
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 | | -0.683538 |
| 3 2 | 1 2 | 79 | | 0.683538 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053140 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053140 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053140 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9487 %
Double Excitation Contribution : 4.0513 %
||T1||/||T2|| : 4.8666
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 | | -0.684193 |
| 3 2 | 2 2 | 80 | | 0.684193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008648 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009999 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008648 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009999 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010653 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028688 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015692 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008203 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014264 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028688 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014264 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012568 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.017533 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028080 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013560 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014229 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016162 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028080 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014229 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016162 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028688 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028080 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014264 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014229 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016162 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012568 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010653 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.017533 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028688 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028080 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015692 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013560 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008203 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014264 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014229 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016162 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.010704 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014450 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016240 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009093 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008240 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008240 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.010704 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.010703 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014450 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014449 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.010703 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014450 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016240 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.008240 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009093 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016240 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016240 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.008240 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009093 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009093 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009155 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015581 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021349 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011363 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012097 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010392 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009155 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008529 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010836 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019719 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012335 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010137 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018831 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013751 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018116 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010749 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021349 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010392 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010147 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032231 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015881 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014978 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018831 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011479 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008969 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008160 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018116 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010749 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021349 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010392 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009155 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018116 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014600 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008600 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010749 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015998 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010224 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018831 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010906 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008592 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008616 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018831 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010147 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015581 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021349 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011363 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012097 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010392 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009155 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015881 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014978 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018831 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011479 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008529 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010836 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010906 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008592 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008616 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018831 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018831 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013751 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015998 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008969 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018116 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014600 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008600 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010749 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010224 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018831 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032231 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019719 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012335 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010137 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.008051
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= 0.524890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521340 14.186377
2 0.524949 14.284594
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.901890355540729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5303 %
Double Excitation Contribution : 4.4697 %
||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 | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.685333 |
| 3 2 | 1 2 | 79 | | 0.685333 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062798 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055790 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055790 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
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 : 14.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7109 %
Double Excitation Contribution : 4.2891 %
||T1||/||T2|| : 4.7239
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 | | -0.683598 |
| 3 2 | 1 2 | 79 | | 0.683598 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052962 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052962 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052962 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041420
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521342 14.186450
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 -458.905497064767303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5303 %
Double Excitation Contribution : 4.4697 %
||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 | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.685333 |
| 3 2 | 1 2 | 79 | | 0.685333 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062798 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055790 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055790 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
*******************************************************************************
--------------------------
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= 0.557528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5107936615 13.8994025757
2 0.5258756649 14.3098047652
3 0.5573189185 15.1654192184
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.916045872755262
@@ 4 2 -458.900963869341126
@@ 4 3 -458.869520615791259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8779 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9172 %
||T1||/||T2|| : 9.3870
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 | | 0.689468 |
| 3 2 | 1 2 | 79 | | 0.689468 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025316 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021202 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021202 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6649 %
Double Excitation Contribution (+/-): 0.2270 % / 1.1082 %
||T1||/||T2|| : 8.5965
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 | | -0.695515 |
| 3 2 | 1 2 | 79 | | 0.695515 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030553 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1276 %
Double Excitation Contribution (+/-): 0.1441 % / 0.7283 %
||T1||/||T2|| : 10.6596
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 | | 0.687795 |
| 3 2 | 2 2 | 80 | | 0.687795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003825 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003825 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004725 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005152 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004725 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003764 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005152 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003764 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003910 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005299 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006983 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004052 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004869 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004017 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014333 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007189 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005963 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003911 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003948 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004819 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013131 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007036 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007591 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004017 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014333 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004819 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013131 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007189 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007036 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007591 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003910 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005299 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006983 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005963 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004052 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003911 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004869 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003948 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005596 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003801 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005178 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003801 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.006204 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007864 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005629 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.006204 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004668 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006382 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007864 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008316 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004219 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004687 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005178 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006863 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008316 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005313 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004219 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004367 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005596 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004687 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007504 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005652 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004073 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004271 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011001 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005760 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005976 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005298 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004794 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004304 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005489 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007432 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006227 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005179 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005015 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004651 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016248 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005479 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007126 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006102 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003757 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003934 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004712 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004205 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004179 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005618 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004088 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003996 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005535 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009394 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007364 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004319 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005476 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008118 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004821 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005157 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009561 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005393 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003747 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004179 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004088 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004651 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007504 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005652 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004073 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004271 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011001 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005760 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005976 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005298 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004794 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005479 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007126 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006102 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003757 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004304 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005489 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005393 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003747 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005015 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005618 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008118 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003934 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004712 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005535 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009394 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007364 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004319 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005476 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005157 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009561 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016248 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004821 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007432 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003996 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006227 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005179 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.003736
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= 0.557319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510794 13.899401
2 0.525876 14.309803
3 0.557319 15.165420
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 -458.869520579298694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8779 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9172 %
||T1||/||T2|| : 9.3870
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 | | 0.689468 |
| 3 2 | 1 2 | 79 | | 0.689468 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025316 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021202 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021202 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6649 %
Double Excitation Contribution (+/-): 0.2270 % / 1.1082 %
||T1||/||T2|| : 8.5965
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 | | -0.695515 |
| 3 2 | 1 2 | 79 | | 0.695515 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030553 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1276 %
Double Excitation Contribution (+/-): 0.1441 % / 0.7283 %
||T1||/||T2|| : 10.6596
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 | | 0.687795 |
| 3 2 | 2 2 | 80 | | 0.687795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003825 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003825 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004725 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005152 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004725 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003764 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005152 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003764 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003910 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005299 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006983 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004052 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004869 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004017 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014333 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007189 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005963 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003911 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003948 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004819 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013131 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007036 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007591 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004017 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014333 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004819 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013131 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007189 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007036 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007591 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003910 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005299 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006983 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005963 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004052 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003911 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004869 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003948 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005596 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003801 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005178 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003801 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.006204 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007864 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005629 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.006204 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004668 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006382 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007864 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008316 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004219 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004687 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005178 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006863 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008316 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005313 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004219 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004367 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005596 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004687 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007504 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005652 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004073 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004271 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011001 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005760 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005976 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005298 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004794 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004304 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005489 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007432 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006227 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005179 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005015 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004651 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016248 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005479 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007126 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006102 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003757 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003934 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004712 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004205 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004179 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005618 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004088 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003996 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005535 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009394 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007364 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004319 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005476 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008118 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004821 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005157 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009561 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005393 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003747 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004179 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004088 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004651 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007504 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005652 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004073 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004271 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011001 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005760 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005976 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005298 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004794 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005479 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007126 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006102 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003757 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004304 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005489 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005393 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003747 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005015 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005618 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008118 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003934 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004712 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005535 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009394 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007364 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004319 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005476 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005157 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009561 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016248 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004821 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007432 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003996 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006227 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005179 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.003736
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= 0.525876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510823 13.900189
2 0.525909 14.310721
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.900930185842526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8800 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9154 %
||T1||/||T2|| : 9.3962
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 | | 0.689478 |
| 3 2 | 1 2 | 79 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025272 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6676 %
Double Excitation Contribution (+/-): 0.2265 % / 1.1059 %
||T1||/||T2|| : 8.6054
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 | | -0.695526 |
| 3 2 | 1 2 | 79 | | 0.695526 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030513 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023086
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510819 13.900084
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 -458.916020847895425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8800 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9154 %
||T1||/||T2|| : 9.3962
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 | | 0.689478 |
| 3 2 | 1 2 | 79 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025272 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021166
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.0351469041
Total MP2 energy: -459.4017657789
Total CC2 energy: -459.4029383201
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5263519 | 14.32276 | 115520.884 | 97.67 |
| ^1A1 | 2 | 0.5670234 | 15.42949 | 124447.247 | 96.82 |
| ^1A1 | 3 | 0.5726089 | 15.58148 | 125673.127 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4933866 | 13.42573 | 108285.844 | 99.42 |
| ^3A1 | 2 | 0.5144649 | 13.99930 | 112911.991 | 99.25 |
| ^3A1 | 3 | 0.5280692 | 14.36949 | 115897.796 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3795164 | 10.32717 | 83294.217 | 97.02 |
| ^1B1 | 2 | 0.4577498 | 12.45601 | 100464.472 | 97.29 |
| ^1B1 | 3 | 0.5233019 | 14.23977 | 114851.487 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3682302 | 10.02005 | 80817.192 | 99.15 |
| ^3B1 | 2 | 0.4288636 | 11.66997 | 94124.672 | 99.31 |
| ^3B1 | 3 | 0.5049658 | 13.74082 | 110827.180 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3795164 | 10.32717 | 83294.217 | 97.02 |
| ^1B2 | 2 | 0.4577498 | 12.45601 | 100464.472 | 97.29 |
| ^1B2 | 3 | 0.5233019 | 14.23977 | 114851.487 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3682302 | 10.02005 | 80817.192 | 99.15 |
| ^3B2 | 2 | 0.4288636 | 11.66997 | 94124.672 | 99.31 |
| ^3B2 | 3 | 0.5049658 | 13.74082 | 110827.180 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5263519 | 14.32276 | 115520.888 | 97.17 |
| ^1A2 | 2 | 0.5298914 | 14.41908 | 116297.719 | 97.32 |
| ^1A2 | 3 | 0.5895630 | 16.04283 | 129394.132 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5144655 | 13.99932 | 112912.115 | 99.25 |
| ^3A2 | 2 | 0.5310855 | 14.45157 | 116559.797 | 99.13 |
| ^3A2 | 3 | 0.5615909 | 15.28166 | 123254.945 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8765864374
2 ^1A1 -458.8359149345
3 ^1A1 -458.8303294168
1 ^3A1 -458.9095517087
2 ^3A1 -458.8884734320
3 ^3A1 -458.8748691028
1 ^1B1 -459.0234219392
2 ^1B1 -458.9451885017
3 ^1B1 -458.8796364370
1 ^3B1 -459.0347080969
2 ^3B1 -458.9740747565
3 ^3B1 -458.8979725304
1 ^1B2 -459.0234219392
2 ^1B2 -458.9451885017
3 ^1B2 -458.8796364370
1 ^3B2 -459.0347080969
2 ^3B2 -458.9740747565
3 ^3B2 -458.8979725304
1 ^1A2 -458.8765864201
2 ^1A2 -458.8730469199
3 ^1A2 -458.8133752711
1 ^3A2 -458.8884728653
2 ^3A2 -458.8718528024
3 ^3A2 -458.8413474626
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.4029383201
Total CCSD energy: -459.4162775573
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5235688 | 14.24703 | 114910.058 | 96.88 |
| ^1A1 | 2 | 0.5632966 | 15.32808 | 123629.311 | 94.88 |
| ^1A1 | 3 | 0.5691461 | 15.48725 | 124913.131 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4920723 | 13.38997 | 107997.391 | 99.29 |
| ^3A1 | 2 | 0.5125176 | 13.94631 | 112484.604 | 99.08 |
| ^3A1 | 3 | 0.5248244 | 14.28120 | 115185.634 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3787168 | 10.30541 | 83118.726 | 96.40 |
| ^1B1 | 2 | 0.4549900 | 12.38091 | 99858.764 | 96.42 |
| ^1B1 | 3 | 0.5200787 | 14.15206 | 114144.079 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3671299 | 9.99011 | 80575.693 | 99.02 |
| ^3B1 | 2 | 0.4264260 | 11.60364 | 93589.684 | 99.14 |
| ^3B1 | 3 | 0.5027792 | 13.68132 | 110347.279 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3787168 | 10.30541 | 83118.726 | 96.40 |
| ^1B2 | 2 | 0.4549900 | 12.38091 | 99858.764 | 96.42 |
| ^1B2 | 3 | 0.5200787 | 14.15206 | 114144.079 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3671299 | 9.99011 | 80575.693 | 99.02 |
| ^3B2 | 2 | 0.4264260 | 11.60364 | 93589.684 | 99.14 |
| ^3B2 | 3 | 0.5027792 | 13.68132 | 110347.279 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5235687 | 14.24703 | 114910.050 | 96.27 |
| ^1A2 | 2 | 0.5271430 | 14.34429 | 115694.506 | 96.46 |
| ^1A2 | 3 | 0.5834279 | 15.87588 | 128047.632 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5125176 | 13.94631 | 112484.618 | 99.08 |
| ^3A2 | 2 | 0.5278124 | 14.36251 | 115841.429 | 98.90 |
| ^3A2 | 3 | 0.5575280 | 15.17111 | 122363.241 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8927088063
2 ^1A1 -458.8529809642
3 ^1A1 -458.8471314518
1 ^3A1 -458.9242052308
2 ^3A1 -458.9037599867
3 ^3A1 -458.8914531865
1 ^1B1 -459.0375607745
2 ^1B1 -458.9612875441
3 ^1B1 -458.8961988603
1 ^3B1 -459.0491476817
2 ^3B1 -458.9898515767
3 ^3B1 -458.9134983533
1 ^1B2 -459.0375607745
2 ^1B2 -458.9612875441
3 ^1B2 -458.8961988603
1 ^3B2 -459.0491476817
2 ^3B2 -458.9898515767
3 ^3B2 -458.9134983533
1 ^1A2 -458.8927088409
2 ^1A2 -458.8891345977
3 ^1A2 -458.8328496117
1 ^3A2 -458.9037599227
2 ^3A2 -458.8884651650
3 ^3A2 -458.8587496017
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.4162775573
Total CC3 energy: -459.4268395343
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5213440 | 14.18649 | 114421.778 | 96.30 |
| ^1A1 | 2 | 0.5596195 | 15.22802 | 122822.280 | 93.32 |
| ^1A1 | 3 | 0.5650065 | 15.37461 | 124004.602 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4912619 | 13.36792 | 107819.519 | 99.16 |
| ^3A1 | 2 | 0.5108198 | 13.90011 | 112111.985 | 98.88 |
| ^3A1 | 3 | 0.5244774 | 14.27176 | 115109.486 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3762559 | 10.23844 | 82578.630 | 95.63 |
| ^1B1 | 2 | 0.4529463 | 12.32530 | 99410.222 | 95.76 |
| ^1B1 | 3 | 0.5180139 | 14.09587 | 113690.901 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3653675 | 9.94216 | 80188.900 | 98.79 |
| ^3B1 | 2 | 0.4254374 | 11.57674 | 93372.718 | 98.97 |
| ^3B1 | 3 | 0.5010562 | 13.63443 | 109969.116 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3762559 | 10.23844 | 82578.630 | 95.63 |
| ^1B2 | 2 | 0.4529463 | 12.32530 | 99410.222 | 95.76 |
| ^1B2 | 3 | 0.5180139 | 14.09587 | 113690.901 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3653675 | 9.94216 | 80188.900 | 98.79 |
| ^3B2 | 2 | 0.4254374 | 11.57674 | 93372.718 | 98.97 |
| ^3B2 | 3 | 0.5010562 | 13.63443 | 109969.116 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5213425 | 14.18645 | 114421.445 | 95.53 |
| ^1A2 | 2 | 0.5249492 | 14.28459 | 115213.026 | 95.71 |
| ^1A2 | 3 | 0.5824392 | 15.84898 | 127830.632 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5108187 | 13.90008 | 112111.742 | 98.88 |
| ^3A2 | 2 | 0.5259093 | 14.31072 | 115423.759 | 98.67 |
| ^3A2 | 3 | 0.5573190 | 15.16542 | 122317.371 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.9054955468
2 ^1A1 -458.8672200470
3 ^1A1 -458.8618329875
1 ^3A1 -458.9355776558
2 ^3A1 -458.9160197389
3 ^3A1 -458.9023621189
1 ^1B1 -459.0505836092
2 ^1B1 -458.9738932307
3 ^1B1 -458.9088256693
1 ^3B1 -459.0614720187
2 ^3B1 -459.0014021256
3 ^3B1 -458.9257833717
1 ^1B2 -459.0505836092
2 ^1B2 -458.9738932307
3 ^1B2 -458.9088256693
1 ^3B2 -459.0614720187
2 ^3B2 -459.0014021256
3 ^3B2 -458.9257833717
1 ^1A2 -458.9054970648
2 ^1A2 -458.9018903555
3 ^1A2 -458.8444003151
1 ^3A2 -458.9160208479
2 ^3A2 -458.9009301858
3 ^3A2 -458.8695205793
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39067.890 10697.715
Date and time (Linux) : Wed Jan 22 22:02:01 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 51 minutes 12 seconds
Total wall time used in DALTON: 2 hours 58 minutes 19 seconds
Date and time (Linux) : Wed Jan 22 22:02:01 2020
Host name : nazare074.cluster
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