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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 18:38:19 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
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
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 0.07003322 Isotope 1
1 : 0.00000000 0.00000000 -2.42996678 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.714462 0.000000 1.000000 0.000000
IC 1.714462 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 294774.19 MHz ( 9.832609 cm-1)
@ Nuclear repulsion energy : 6.800000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.23940209 -3.15024569 -10.50808854
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.08 seconds
Total CPU time used in HERMIT: 2.43 seconds
Total wall time used in HERMIT: 0.62 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884328 -10.687194 -8.072778 -2.478820 -0.693510
-0.286609 -0.222224 -0.131292 -0.019393
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 18:38:20 2020
Host name : nazare086.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
-Implicit frozen core calculation
-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 0.83 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -460.023309182 1.52D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003814
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.103040458 2.88D-01 -7.97D-02 5 2 2 0
Virial theorem: -V/T = 1.999254
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.108746482 8.39D-02 -5.71D-03 5 2 2 0
Virial theorem: -V/T = 2.000470
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.109403050 2.38D-02 -6.57D-04 5 2 2 0
Virial theorem: -V/T = 2.000126
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.109505055 5.79D-03 -1.02D-04 5 2 2 0
Virial theorem: -V/T = 2.000166
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.109511446 1.27D-03 -6.39D-06 5 2 2 0
Virial theorem: -V/T = 2.000169
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.109511693 3.34D-04 -2.48D-07 5 2 2 0
Virial theorem: -V/T = 2.000172
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.109511712 8.41D-05 -1.85D-08 5 2 2 0
Virial theorem: -V/T = 2.000171
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.109511713 8.95D-06 -9.57D-10 5 2 2 0
Virial theorem: -V/T = 2.000171
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.109511713 8.90D-07 -8.01D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.109511712721 8.90D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85091381 -10.57509282 -8.04214679 -1.10808401 -0.61496706
0.09489234 0.24594129 0.25715619 0.39771418 0.51760547
0.69432723 0.93972264 1.04869406 1.08788450 1.47605794
1.50666194 1.51696171 1.54287994 2.15887428 2.25074282
2.30937168 2.43986348 2.61727680 3.13033258 3.73554949
2 B1 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216
1.14051601 1.40796451 1.55812445 1.75109045 2.04575781
2.31287034 2.95241058 3.90504778 3.98788544 4.29631278
4.33269401 4.53217655 4.88062542 6.07651760 6.17993491
7.95380181 8.65552330
3 B2 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216
1.14051601 1.40796451 1.55812445 1.75109045 2.04575781
2.31287034 2.95241058 3.90504778 3.98788544 4.29631278
4.33269401 4.53217655 4.88062542 6.07651760 6.17993491
7.95380181 8.65552330
4 A2 0.51760547 1.47605794 1.50666194 2.30937168 3.93983888
4.00475945 4.04249573 4.33459994 6.66293760 8.21226240
8.71384522
E(LUMO) : 0.09489234 au (symmetry 1)
- E(HOMO) : -0.47551345 au (symmetry 2)
------------------------------------------
gap : 0.57040579 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.426 0.400
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.109511712721
@ Nuclear repulsion: 6.800000000000
@ Electronic energy: -466.909511712721
@ Final gradient norm: 0.000000890170
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0003 -0.0022 0.3550 0.6692 0.4249 -0.1560
2 H :s 0.0001 0.0000 0.0007 -0.0151 -0.0248 0.0739 0.2853
3 H :s 0.0001 0.0001 0.0022 -0.1129 -0.1004 -0.3280 -1.8511
4 H :s 0.0000 0.0003 0.0006 -0.0941 -0.1371 2.1799 0.9844
5 H :pz -0.0001 -0.0003 -0.0002 0.0029 0.0055 0.0518 0.0085
6 H :pz 0.0004 0.0010 0.0006 0.0140 0.0074 -0.2103 0.0016
7 H :pz 0.0001 -0.0000 0.0006 0.0105 0.0147 0.2341 0.1731
10 H :dzz -0.0000 0.0000 -0.0001 0.0015 0.0014 0.0021 0.0119
11 H :dxx 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234
12 H :dyy 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234
13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0019 0.0553 0.1762
14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032
15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032
16 H :fzzz -0.0000 -0.0001 -0.0000 0.0000 0.0011 0.0228 0.0103
17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 -0.0002 -0.0007
18 Cl :s 0.0023 -1.0039 0.0015 -0.0039 -0.0087 -0.0116 -0.0081
19 Cl :s 0.0061 -0.0120 -0.0080 0.9306 -0.2894 -0.2717 0.0927
20 Cl :s 0.0012 0.0096 -0.0007 0.0219 0.0315 0.1590 0.2375
21 Cl :s -0.0036 -0.0172 0.0003 -0.0411 -0.0182 0.5898 -0.2226
22 Cl :s -0.0015 0.0009 0.0018 -0.0375 -0.1864 -2.8253 -0.4570
23 Cl :pz -0.0028 -0.0050 0.9888 0.0072 0.0161 -0.1436 0.3424
24 Cl :pz -0.0094 -0.0273 -0.0357 -0.0712 -0.7356 -0.1348 1.1159
25 Cl :pz 0.0055 0.0177 0.0226 -0.0012 -0.0104 0.6460 -1.9467
26 Cl :pz 0.0056 0.0161 0.0247 0.0042 0.0080 -0.9169 4.0053
27 Cl :pz 0.0021 0.0063 0.0075 0.0149 0.0593 1.1935 -1.6474
28 Cl :dxx -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378
29 Cl :dyy -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378
30 Cl :dzz -0.0006 0.0005 -0.0008 0.0073 0.0248 0.0228 -0.0605
31 Cl :dxx -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016
32 Cl :dyy -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016
33 Cl :dzz 0.0001 0.0041 0.0048 -0.0008 -0.0126 -0.0050 0.0906
34 Cl :dxx -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277
35 Cl :dyy -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277
36 Cl :dzz -0.0001 0.0011 -0.0002 0.0082 0.0384 0.1445 -0.0119
37 Cl :fxxz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221
38 Cl :fyyz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221
40 Cl :fxxz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061
41 Cl :fyyz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0011 -0.0029 0.1565 -0.4725
44 Cl :g500 -0.0000 0.0013 0.0003 -0.0007 -0.0038 -0.0037 0.0148
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0016 0.0046 0.0047 -0.0195
Orbital 8 9 10 11 12 13 14
1 H :s 0.1318 0.2711 0.0000 -0.4825 0.3092 0.9840 -1.9661
2 H :s -0.0269 -0.0512 -0.0000 -0.2385 0.0686 0.3729 -1.4307
3 H :s -0.1551 -0.4560 -0.0000 2.4701 2.9771 6.2641 6.1489
4 H :s 0.6072 -3.4962 -0.0000 -0.4281 -0.4996 2.4290 0.4484
5 H :pz -0.0556 -0.1764 0.0000 -0.4957 -0.0148 0.2221 0.4112
6 H :pz 0.1991 0.6197 -0.0000 1.7826 0.0843 -0.6566 -1.6499
7 H :pz -0.3618 -0.9398 -0.0000 -1.1532 1.6121 5.2105 1.4752
8 H :dxx -0.0020 -0.0053 0.0003 -0.0072 0.0045 0.0151 -0.0167
9 H :dyy -0.0020 -0.0053 -0.0003 -0.0072 0.0045 0.0151 -0.0167
10 H :dzz -0.0010 0.0060 -0.0000 -0.0137 -0.0012 -0.0145 -0.0409
11 H :dxx -0.0176 -0.0160 -0.0032 -0.1168 0.0092 0.0341 -0.5003
12 H :dyy -0.0176 -0.0160 0.0032 -0.1168 0.0092 0.0341 -0.5003
13 H :dzz -0.0185 -0.0336 -0.0000 -0.1817 0.1363 0.4961 -0.5578
14 H :fxxz -0.0205 -0.0703 0.0006 -0.1774 -0.0040 0.0917 0.1530
15 H :fyyz -0.0205 -0.0703 -0.0006 -0.1774 -0.0040 0.0917 0.1530
16 H :fzzz -0.0199 -0.0628 0.0000 -0.1941 0.0027 0.1107 0.1365
17 Cl :s -0.0127 0.0065 -0.0000 -0.0035 0.0285 -0.0131 -0.0033
18 Cl :s -0.2161 0.1116 0.0000 -0.0627 0.5437 -0.2635 -0.0643
19 Cl :s -0.3565 0.0458 0.0000 -0.2115 2.0321 -1.0767 -0.1903
20 Cl :s 4.2818 -2.8928 -0.0000 1.7639 -10.5265 6.9604 1.6617
21 Cl :s -1.7113 -0.3477 0.0000 -0.9659 10.4527 -8.9175 -2.3997
22 Cl :s -11.6078 13.0214 0.0000 -3.8872 14.2777 -14.4638 -3.1472
23 Cl :pz 0.2410 0.7207 -0.0000 -0.3019 -0.2521 -0.0396 -0.9807
24 Cl :pz 1.1787 3.0047 -0.0000 -0.9874 -0.4873 0.3310 -3.1447
25 Cl :pz -1.3396 -3.3792 0.0000 1.8851 2.2103 0.6094 5.9015
26 Cl :pz 2.5308 5.5895 -0.0000 -4.1111 -3.7337 2.3716 -11.0758
27 Cl :pz -0.6191 -3.9315 0.0000 1.4009 0.7479 2.4184 2.3618
28 Cl :dxx 0.1106 -0.0735 -0.0681 0.0898 -0.2854 0.1439 0.0729
29 Cl :dyy 0.1106 -0.0735 0.0681 0.0898 -0.2854 0.1439 0.0729
30 Cl :dzz 0.1448 -0.0701 0.0000 -0.0759 -0.2526 0.1019 -0.0176
31 Cl :dxx 0.5772 -0.4074 -0.0526 0.2220 -1.4013 0.9718 0.1524
32 Cl :dyy 0.5772 -0.4074 0.0526 0.2220 -1.4013 0.9718 0.1524
33 Cl :dzz 0.5602 -0.3756 -0.0000 0.3155 -1.4835 0.9638 0.3658
34 Cl :dxx 1.9441 -1.8324 -0.4867 1.0189 -3.4368 2.6736 0.3724
35 Cl :dyy 1.9441 -1.8324 0.4867 1.0189 -3.4368 2.6736 0.3724
36 Cl :dzz 2.1741 -1.2667 -0.0000 0.1234 -4.5543 -0.1712 0.5305
37 Cl :fxxz -0.0130 -0.0224 -0.0004 0.0203 0.0320 0.0136 0.0524
38 Cl :fyyz -0.0130 -0.0224 0.0004 0.0203 0.0320 0.0136 0.0524
39 Cl :fzzz -0.0090 -0.0079 -0.0000 0.0015 0.0244 0.0153 0.0315
40 Cl :fxxz -0.3354 -0.7399 0.0063 0.4794 0.6272 0.1022 1.5195
41 Cl :fyyz -0.3354 -0.7399 -0.0063 0.4794 0.6272 0.1022 1.5195
42 Cl :fzzz -0.3643 -0.8143 0.0000 0.5052 0.7857 0.5100 1.5222
43 Cl :g500 0.0321 -0.0175 0.0084 0.0135 -0.0814 0.0379 0.0257
44 Cl :g500 0.0641 -0.0350 -0.0000 0.0271 -0.1627 0.0758 0.0514
45 Cl :g500 0.0658 -0.0478 0.0069 0.0220 -0.1409 0.0900 0.0042
46 Cl :g500 0.0321 -0.0175 -0.0084 0.0135 -0.0814 0.0379 0.0257
47 Cl :g500 0.0658 -0.0478 -0.0069 0.0220 -0.1409 0.0900 0.0042
48 Cl :g500 0.0358 -0.0266 0.0000 0.0112 -0.0746 0.0042 0.0033
Orbital 15
28 Cl :dxx -0.4622
29 Cl :dyy 0.4622
31 Cl :dxx 0.8069
32 Cl :dyy -0.8069
34 Cl :dxx 0.5125
35 Cl :dyy -0.5125
43 Cl :g500 -0.1498
45 Cl :g500 -0.1507
46 Cl :g500 0.1498
47 Cl :g500 0.1507
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037
2 H :px -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692
3 H :px -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164
4 H :dxz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178
5 H :dxz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104
6 H :fxxx -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
7 H :fxyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
8 H :fxzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805
9 Cl :px -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713
10 Cl :px 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055
11 Cl :px 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193
12 Cl :px -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222
13 Cl :px -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668
14 Cl :dxz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400
15 Cl :dxz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057
16 Cl :dxz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059
17 Cl :fxxx -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
18 Cl :fxyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
19 Cl :fxzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109
20 Cl :fxxx -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
21 Cl :fxyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
22 Cl :fxzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603
23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.6006 -2.1739 -0.2968 -0.2005
2 H :px -0.0000 2.3140 8.3027 1.1465 0.8492
3 H :px -0.0000 -1.6612 -1.5106 -0.3261 1.4875
4 H :dxz -0.0000 0.0137 0.0235 0.0044 -0.1657
5 H :dxz -0.0000 -0.2234 -0.1123 -0.0274 1.8677
6 H :fxxx -0.0007 -0.2248 -0.8237 -0.1103 -0.0706
7 H :fxyy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706
8 H :fxzz -0.0000 -0.2585 -0.8034 -0.1159 -0.0534
9 Cl :px 0.0000 0.2234 -0.2732 0.9836 0.0225
10 Cl :px 0.0000 0.6734 -1.0540 4.5862 0.0553
11 Cl :px -0.0000 -0.7713 1.7951 -11.3564 -0.5436
12 Cl :px -0.0000 0.8885 -3.7929 30.8218 1.0148
13 Cl :px -0.0000 0.1147 0.7182 -2.6616 -0.2286
14 Cl :dxz -0.0000 0.4756 0.2561 0.0535 0.3920
15 Cl :dxz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398
16 Cl :dxz -0.0000 -1.2932 -0.0985 -0.1019 1.1553
17 Cl :fxxx 0.0217 0.0152 0.0079 -0.1854 -0.0254
18 Cl :fxyy -0.0650 0.0152 0.0079 -0.1854 -0.0254
19 Cl :fxzz 0.0000 -0.0510 0.0608 -0.1747 0.0770
20 Cl :fxxx -0.2167 -0.2696 0.6265 -4.1936 -0.0931
21 Cl :fxyy 0.6501 -0.2696 0.6265 -4.1936 -0.0931
22 Cl :fxzz -0.0000 0.6556 0.0669 -4.1983 -1.0884
23 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010
24 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010
25 Cl :g500 -0.0000 0.1303 0.0604 0.0124 0.1191
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037
2 H :py -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692
3 H :py -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164
4 H :dyz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178
5 H :dyz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104
6 H :fxxy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
7 H :fyyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683
8 H :fyzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805
9 Cl :py -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713
10 Cl :py 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055
11 Cl :py 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193
12 Cl :py -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222
13 Cl :py -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668
14 Cl :dyz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400
15 Cl :dyz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057
16 Cl :dyz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059
17 Cl :fxxy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
18 Cl :fyyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018
19 Cl :fyzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109
20 Cl :fxxy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
21 Cl :fyyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604
22 Cl :fyzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603
23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480
25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.6006 -2.1739 -0.2968 -0.2005
2 H :py -0.0000 2.3140 8.3027 1.1465 0.8492
3 H :py 0.0000 -1.6612 -1.5106 -0.3261 1.4875
4 H :dyz -0.0000 0.0137 0.0235 0.0044 -0.1657
5 H :dyz 0.0000 -0.2234 -0.1123 -0.0274 1.8677
6 H :fxxy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706
7 H :fyyy -0.0007 -0.2248 -0.8237 -0.1103 -0.0706
8 H :fyzz 0.0000 -0.2585 -0.8034 -0.1159 -0.0534
9 Cl :py -0.0000 0.2234 -0.2732 0.9836 0.0225
10 Cl :py -0.0000 0.6734 -1.0540 4.5862 0.0553
11 Cl :py 0.0000 -0.7713 1.7951 -11.3564 -0.5436
12 Cl :py 0.0000 0.8885 -3.7929 30.8218 1.0148
13 Cl :py 0.0000 0.1147 0.7182 -2.6616 -0.2286
14 Cl :dyz -0.0000 0.4756 0.2561 0.0535 0.3920
15 Cl :dyz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398
16 Cl :dyz 0.0000 -1.2932 -0.0985 -0.1019 1.1553
17 Cl :fxxy -0.0650 0.0152 0.0079 -0.1854 -0.0254
18 Cl :fyyy 0.0217 0.0152 0.0079 -0.1854 -0.0254
19 Cl :fyzz -0.0000 -0.0510 0.0608 -0.1747 0.0770
20 Cl :fxxy 0.6501 -0.2696 0.6265 -4.1936 -0.0931
21 Cl :fyyy -0.2167 -0.2696 0.6265 -4.1936 -0.0931
22 Cl :fyzz 0.0000 0.6556 0.0669 -4.1983 -1.0884
23 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010
24 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010
25 Cl :g500 0.0000 0.1303 0.0604 0.0124 0.1191
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0006 -0.0002 0.0340 -0.1406 0.0000 0.0230 0.0430
2 H :dxy 0.0065 -0.0101 -0.2216 1.1495 0.0000 -0.1035 -0.2978
3 H :fxyz -0.0013 -0.0049 0.0173 -0.0052 0.0000 0.0717 0.1373
4 Cl :dxy 0.1363 -0.9244 0.0139 -0.0024 0.0000 -0.3742 0.0894
5 Cl :dxy 0.1052 1.6138 -0.0071 0.0007 -0.0000 -2.3264 0.8302
6 Cl :dxy 0.9733 1.0250 0.0509 -0.2750 0.0000 -0.5602 0.2588
7 Cl :fxyz 0.0008 0.0040 -0.0948 -0.0401 0.0000 -0.1324 -0.4310
8 Cl :fxyz -0.0125 0.0091 0.9628 0.6166 -0.0000 0.0465 0.1430
9 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 -0.2887 0.3756 -0.2360
10 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 0.2887 0.3756 -0.2360
11 Cl :g500 -0.0138 -0.3014 0.0008 0.0436 0.0000 0.5730 0.4220
Orbital 8 9 10
1 H :dxy 0.0076 0.1106 -1.2425
2 H :dxy -0.2795 0.2184 0.7391
3 H :fxyz -0.0128 1.0672 0.1734
4 Cl :dxy 0.0084 0.0529 -0.3032
5 Cl :dxy -0.0369 0.0528 1.0587
6 Cl :dxy 0.0639 -0.0156 -0.1301
7 Cl :fxyz 1.1891 0.0956 -0.0484
8 Cl :fxyz -0.7674 0.2255 0.1956
9 Cl :g500 -0.0426 0.0245 -0.0958
10 Cl :g500 -0.0426 0.0245 -0.0958
11 Cl :g500 0.2785 -0.3457 -0.1779
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Wed Jan 22 18:38:20 2020
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8509
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5751
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0421
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0405
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0405
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.3342560635408063
Iter. 1: Coupled cluster CC2 energy : -460.3342266180695219
Iter. 2: Coupled cluster CC2 energy : -460.3348844667951312
Iter. 3: Coupled cluster CC2 energy : -460.3349610623752710
Iter. 4: Coupled cluster CC2 energy : -460.3349540490324330
Iter. 5: Coupled cluster CC2 energy : -460.3349534384810227
Iter. 6: Coupled cluster CC2 energy : -460.3349536349273876
Iter. 7: Coupled cluster CC2 energy : -460.3349535709972429
Iter. 8: Coupled cluster CC2 energy : -460.3349535716421883
CC2 energy converged to within 0.10D-07 is -460.334953571642
Final 2-norm of the CC vector function: 1.02873722D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1095117127
Total MP2 energy: -460.3342560635
Total CC2 energy: -460.3349535716
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4493965241 12.2287014790
2 0.5112012997 13.9104949745
3 0.5556134742 15.1190117196
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.885557047573798
@@ 1 2 -459.823752271953822
@@ 1 3 -459.779340097408067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8874 %
Double Excitation Contribution : 3.1126 %
||T1||/||T2|| : 5.5792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.914623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.040060 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.043189 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.037794 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.037794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3874 %
Double Excitation Contribution : 2.6126 %
||T1||/||T2|| : 6.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.686647 |
| 3 3 | 1 1 | 110 | | -0.686647 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047491 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197370
Printed all double excitations greater than 0.032327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2742 %
Double Excitation Contribution : 2.7258 %
||T1||/||T2|| : 5.9739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.683314 |
| 3 3 | 2 1 | 111 | | -0.683314 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012340 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.010205 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.010138 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.018445 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.017465 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.010812 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008479 |
| 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | -0.007354 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.015299 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.009485 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.016410 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.012374 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.009255 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.008876 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012340 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.010205 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.010138 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.018445 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.017465 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.010812 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008479 |
| 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | 0.007354 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.015299 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.009485 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.016410 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.012374 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.009255 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.008876 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.009309 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.028916 |
| 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.008703 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012476 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011705 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.019309 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.017714 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011977 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.016743 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.007505 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.008813 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019487 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019487 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009781 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009781 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.009309 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.028916 |
| 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.008703 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012476 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011705 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.019309 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.017714 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011977 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.016743 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.007505 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.008813 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008877 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.025688 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.007207 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.009790 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009157 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.012457 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.017174 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.010377 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.010204 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.007794 |
| 1 2 2 1 | 9 2 1 2 | 55 25 | 10288 | -0.007044 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.006734 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.028029 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012344 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.008268 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.015611 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.010141 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.007923 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.011250 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.017151 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.017638 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008877 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.025688 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.007207 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.009790 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.028029 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012344 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.008268 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.015611 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009157 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.012457 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.017174 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.010377 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.010204 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.007794 |
| 1 3 3 1 | 9 2 1 2 | 66 25 | 15998 | 0.007044 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.006734 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.017638 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.010141 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.007923 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.011250 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.017151 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014815 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007770 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.008929 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014815 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007770 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.008929 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.012076 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.008678 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.008678 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.012076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.006604
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3588370371 9.7644524857
2 0.4771493805 12.9838951189
3 0.4975631521 13.5393820995
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.976116534525659
@@ 1 2 -459.857804191122511
@@ 1 3 -459.837390419579833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.1825 % / 0.4650 %
||T1||/||T2|| : 12.3873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.846852 |
| 1 1 | 2 2 | 45 | | -0.351382 |
| 1 1 | 3 2 | 46 | | 0.211232 |
| 1 1 | 4 2 | 47 | | 0.298962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.012705 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006711 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.015625 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.010393 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.008918 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.005807 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (+) 1177 | -0.003625 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008085 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006680 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004332 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.003786 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.005887 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.003736 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.003609 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.003344 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.004640 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.005174 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.003863 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.004249 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004156 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004135 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.006522 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006174 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005290 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.008750 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004465 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.005579 |
| 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.003521 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.004460 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.007709 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.003502 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.005300 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009338 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.015484 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (+) 3917 | -0.003721 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.005864 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.003913 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006770 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | -0.003642 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006028 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003252 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.004664 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.011959 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.012679 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004125 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003799 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005794 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006042 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004914 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003713 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005272 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008363 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006613 |
| 2 1 2 1 | 3 6 1 2 | 89 49 | (+) 3965 | 0.003375 |
| 2 1 2 1 | 1 8 1 2 | 87 51 | (-) 3792 | -0.003294 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | -0.003330 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.003797 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009338 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.015484 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (+) 6217 | -0.003721 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.005864 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.003913 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006770 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | -0.003642 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006028 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003252 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.004664 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.011959 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.012679 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004125 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003799 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005794 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006042 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004914 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003713 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005272 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008363 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006613 |
| 3 1 3 1 | 3 6 1 2 | 112 49 | (+) 6265 | 0.003375 |
| 3 1 3 1 | 1 8 1 2 | 110 51 | (-) 6046 | -0.003294 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | -0.003330 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.003797 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004132 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.005857 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.003431 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.003751 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.003952 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003512 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006102 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.003952 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005272 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006102 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.005189 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.005189 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004132 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.003952 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005272 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006102 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.005857 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.003431 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.003751 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.003952 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003512 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006102 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.005189 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3139 %
Double Excitation Contribution (+/-): 0.2692 % / 0.4169 %
||T1||/||T2|| : 12.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.665563 |
| 3 3 | 1 1 | 110 | | 0.665563 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1563 %
Double Excitation Contribution (+/-): 0.2216 % / 0.6221 %
||T1||/||T2|| : 10.8410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.677635 |
| 3 3 | 1 1 | 110 | | 0.677635 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2862043600 7.7880168015
2 0.4286735097 11.6647995735
3 0.4753097803 12.9338370510
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.048749211680217
@@ 2 2 -459.906280061926907
@@ 2 3 -459.859643791324856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5300 %
Double Excitation Contribution : 3.4700 %
||T1||/||T2|| : 5.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.918337 |
| 1 2 | 2 1 | 48 | | -0.233634 |
| 1 2 | 4 1 | 50 | | 0.221255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.055883 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.038789 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.051342 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.041639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5692 %
Double Excitation Contribution : 3.4308 %
||T1||/||T2|| : 5.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.261452 |
| 1 2 | 2 1 | 48 | | 0.718787 |
| 1 2 | 3 1 | 49 | | -0.594893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.045012 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7148 %
Double Excitation Contribution : 3.2852 %
||T1||/||T2|| : 5.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.607668 |
| 1 2 | 3 1 | 49 | | 0.762764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.060792 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.043372 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.040925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036250
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2639569795 7.1826347838
2 0.4073322957 11.0840755991
3 0.4664376259 12.6924134486
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.070996592153278
@@ 2 2 -459.927621275952390
@@ 2 3 -459.868515945732725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0664 %
Double Excitation Contribution (+/-): 0.2242 % / 0.7094 %
||T1||/||T2|| : 10.3008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.899518 |
| 1 2 | 2 1 | 48 | | -0.296528 |
| 1 2 | 4 1 | 50 | | 0.256431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.023636 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.2670 % / 0.6857 %
||T1||/||T2|| : 10.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.316088 |
| 1 2 | 2 1 | 48 | | 0.670796 |
| 1 2 | 3 1 | 49 | | -0.636098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004318 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005652 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.012630 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011567 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008170 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004332 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.010885 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007595 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006859 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004189 |
| 2 1 1 1 | 11 20 1 2 | 11 63 | (-) 6211 | -0.004047 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009526 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.015659 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006106 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.007602 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005934 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008047 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.008937 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.003979 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.006724 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004283 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.012443 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.005043 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.006941 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006997 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.014283 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008802 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010382 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005974 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006142 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006297 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011254 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005794 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.010790 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004073 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.004033 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007598 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004504 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004565 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005606 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004953 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (+) 7040 | 0.004028 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.004087 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004563 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004610 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005604 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.003955 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004701 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.005180 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.008960 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004783 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.008347 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006236 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004634 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.004420 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004590 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015995 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005852 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.007350 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013038 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015327 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005345 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.005974 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006602 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006447 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.015641 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015504 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.006772 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.012061 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.012397 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005754 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.006175 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.014985 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.005964 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.012815 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.004300 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005054 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.005912 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005333 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004099 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005653 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.007465 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005586 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005238 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006854 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.004079 |
| 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.004272 |
| 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | 0.004056 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004433 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.006698 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.005852 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004479 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005743 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.005109 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.003962 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.015746 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006923 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007463 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007598 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006346 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006142 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006297 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011254 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005794 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.010790 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005743 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005109 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.004033 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006978 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007738 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005578 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004073 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004189 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004283 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.2842 % / 0.7415 %
||T1||/||T2|| : 9.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.643768 |
| 1 2 | 3 1 | 49 | | 0.739175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.021953 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.020888 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020255
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2862043600 7.7880168015
2 0.4286735097 11.6647995735
3 0.4753097803 12.9338370510
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.048749211680217
@@ 3 2 -459.906280061926907
@@ 3 3 -459.859643791324856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5300 %
Double Excitation Contribution : 3.4700 %
||T1||/||T2|| : 5.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.918337 |
| 1 3 | 2 1 | 59 | | -0.233634 |
| 1 3 | 4 1 | 61 | | 0.221255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.041639 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.051342 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.055883 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.038789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5692 %
Double Excitation Contribution : 3.4308 %
||T1||/||T2|| : 5.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.261452 |
| 1 3 | 2 1 | 59 | | 0.718787 |
| 1 3 | 3 1 | 60 | | -0.594893 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050437 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.045012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7148 %
Double Excitation Contribution : 3.2852 %
||T1||/||T2|| : 5.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.607668 |
| 1 3 | 3 1 | 60 | | 0.762764 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.040925 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.043372 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.060792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036250
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2639569795 7.1826347838
2 0.4073322957 11.0840755991
3 0.4664376259 12.6924134486
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.070996592153222
@@ 3 2 -459.927621275952390
@@ 3 3 -459.868515945732725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0664 %
Double Excitation Contribution (+/-): 0.2242 % / 0.7094 %
||T1||/||T2|| : 10.3008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.899518 |
| 1 3 | 2 1 | 59 | | -0.296528 |
| 1 3 | 4 1 | 61 | | 0.256431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025352 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.2670 % / 0.6857 %
||T1||/||T2|| : 10.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.316088 |
| 1 3 | 2 1 | 59 | | 0.670796 |
| 1 3 | 3 1 | 60 | | -0.636098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004318 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.004033 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005743 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005109 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004590 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015327 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.005974 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006447 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015995 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005852 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.007350 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.006772 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.012061 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.012397 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005754 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.006175 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.015659 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.007602 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008047 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.014985 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.005964 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.012815 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.004300 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005054 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.005912 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005333 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004099 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.006941 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005238 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006854 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.004079 |
| 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.004272 |
| 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | 0.004056 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005652 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.010885 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006142 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006297 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011254 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005794 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.010790 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004073 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.003955 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004701 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.005180 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.008960 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004783 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.008347 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006236 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004634 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.004420 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006142 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006297 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011254 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005794 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.010790 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006346 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.012630 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011567 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008170 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004332 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.007595 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006859 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004189 |
| 1 1 3 1 | 6 34 1 2 | 63 77 | (-) 7663 | -0.004047 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.015641 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015504 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.015746 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006923 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007463 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.008937 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.003979 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.006724 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004283 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.014283 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.007465 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.012443 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.005043 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008802 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010382 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005974 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.004033 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005586 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004504 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004565 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004953 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (+) 8492 | 0.004028 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.004087 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004433 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.006698 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.005852 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004479 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005743 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.005109 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.003962 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005604 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004563 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004073 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004189 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004283 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007598 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006602 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005934 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005653 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006715 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006978 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005345 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006106 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004610 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013038 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009526 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006997 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007598 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007738 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005606 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.2842 % / 0.7415 %
||T1||/||T2|| : 9.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.643768 |
| 1 3 | 3 1 | 60 | | 0.739175 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023826 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.020888 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.021953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020255
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5112012788 13.9104944056
2 0.5141612461 13.9910392134
3 0.5526056443 15.0371645031
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.823752292859922
@@ 4 2 -459.820792325547700
@@ 4 3 -459.782347927360490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8874 %
Double Excitation Contribution : 3.1126 %
||T1||/||T2|| : 5.5792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684884 |
| 3 2 | 1 1 | 23 | | 0.684879 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044240 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050498 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044240 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0426 %
Double Excitation Contribution : 2.9574 %
||T1||/||T2|| : 5.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.680274 |
| 3 2 | 1 1 | 23 | | -0.680273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041591 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041591 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041591 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution : 2.7700 %
||T1||/||T2|| : 5.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.677209 |
| 3 2 | 2 1 | 24 | | 0.677203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008144 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | 0.006716 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008144 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010372 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008970 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | -0.006716 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010373 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008970 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.008888 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012482 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027956 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010368 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012332 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.008284 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | -0.006916 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.015438 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027956 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012332 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.008283 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015438 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027956 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.008283 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012332 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015438 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.008888 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012482 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027956 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.008283 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010368 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | 0.006916 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012332 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.015438 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.010732 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.007786 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.011164 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.010733 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.007786 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.010733 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.007786 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.011164 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007258 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.011164 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007259 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007259 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007258 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.010733 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.007786 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.011164 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014681 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007713 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.009817 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.017552 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.014878 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007921 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019086 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009899 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011970 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.016852 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.010474 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009121 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.011940 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.007408 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013399 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008603 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009050 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008031 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.011984 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.007290 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014681 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007713 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008834 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012020 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.015785 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009114 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.008632 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.008834 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.011984 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008834 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.009817 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010031 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.009845 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014681 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007713 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.028240 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009899 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.007547 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014006 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.011984 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.008772 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007467 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.011984 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009975 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012020 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010031 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009115 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.008633 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.008834 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009975 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.009817 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.009845 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014681 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007713 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019086 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009899 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011971 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.011984 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.007408 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013400 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009051 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008031 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.011984 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.007290 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.009817 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.017553 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.014877 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.015784 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.028240 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009899 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.007547 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014007 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.011985 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007921 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.016852 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.010474 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009122 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.011940 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.008772 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008603 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007467 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.011984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.006657
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4975626469 13.5393683521
2 0.5154066604 14.0249286609
3 0.5291189566 14.3980592199
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.837390924787258
@@ 4 2 -459.819546911229736
@@ 4 3 -459.805834615076549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1563 %
Double Excitation Contribution (+/-): 0.2216 % / 0.6221 %
||T1||/||T2|| : 10.8409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.677636 |
| 3 2 | 1 1 | 23 | | 0.677633 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019171 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0265 %
Double Excitation Contribution (+/-): 0.2332 % / 0.7404 %
||T1||/||T2|| : 10.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.688552 |
| 3 2 | 1 1 | 23 | | 0.688552 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024250 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2748 %
Double Excitation Contribution (+/-): 0.1820 % / 0.5433 %
||T1||/||T2|| : 11.6999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.671089 |
| 3 2 | 2 1 | 24 | | 0.671084 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003883 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.003745 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003883 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005037 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004331 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.003746 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005037 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004331 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004201 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008219 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004876 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.003576 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004834 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005597 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012945 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005958 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.003658 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006989 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005597 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012945 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.003658 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005958 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006989 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004200 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008219 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.003576 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004834 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004876 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004761 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004574 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.005754 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003867 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003574 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.005244 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.005754 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004210 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003867 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003574 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005503 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003578 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006041 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005503 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004323 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003578 |
| 4 1 2 2 | 6 22 1 1 | 52 68 | (+) 6752 | -0.003411 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004575 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004761 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004794 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.009577 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.008025 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005385 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005701 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007050 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009193 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004026 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.003881 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004110 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005773 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004549 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.007726 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004830 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003898 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004124 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003461 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005486 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003691 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005028 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004019 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004318 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004302 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003442 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.003516 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.003570 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007102 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005716 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007413 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007361 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003770 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004433 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.003576 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.004148 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004323 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005895 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005347 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004836 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.004667 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006245 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007196 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003801 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.013454 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003841 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006275 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004211 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.003950 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.003584 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.003569 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005716 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004836 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003770 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004433 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.003576 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.004148 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004323 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.003584 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004794 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.004667 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006245 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007196 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003802 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007102 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009193 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004026 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005773 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005895 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003691 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.003881 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005028 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004110 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004302 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003441 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.003516 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005348 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.009577 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.008025 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005385 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005701 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007050 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007413 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007361 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.013454 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003841 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006275 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004211 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004549 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.007726 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004830 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003898 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004124 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003461 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005486 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.003950 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004019 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.003406
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3349535716421883
Iter. 1: Coupled cluster CCSD energy : -460.3481671453126296
Iter. 2: Coupled cluster CCSD energy : -460.3528611080290034
Iter. 3: Coupled cluster CCSD energy : -460.3529057541500720
Iter. 4: Coupled cluster CCSD energy : -460.3529003725076905
Iter. 5: Coupled cluster CCSD energy : -460.3529031419722060
Iter. 6: Coupled cluster CCSD energy : -460.3529026957252768
Iter. 7: Coupled cluster CCSD energy : -460.3529030372538386
Iter. 8: Coupled cluster CCSD energy : -460.3529030666321660
Iter. 9: Coupled cluster CCSD energy : -460.3529030374969579
Iter. 10: Coupled cluster CCSD energy : -460.3529030239388362
Iter. 11: Coupled cluster CCSD energy : -460.3529030221448579
CCSD energy converged to within 0.10D-07 is -460.352903022145
Final 2-norm of the CC vector function: 9.19968410D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.3349535716
Total CCSD energy: -460.3529030221
+--------------------------------------------+
! 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: 21356
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 0.4461281644 12.1397648891
2 0.5078148698 13.8183455285
3 0.5508796816 14.9901986708
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.906774857716471
@@ 1 2 -459.845088152387859
@@ 1 3 -459.802023340496191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4923 %
Double Excitation Contribution : 4.5077 %
||T1||/||T2|| : 4.6026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.902298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.050012 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.054504 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.045809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3810 %
Double Excitation Contribution : 3.6190 %
||T1||/||T2|| : 5.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.681722 |
| 3 3 | 1 1 | 110 | | -0.681722 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053009 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0816 %
Double Excitation Contribution : 3.9184 %
||T1||/||T2|| : 4.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.677730 |
| 3 3 | 2 1 | 111 | | -0.677730 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.016057 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013042 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012856 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020319 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.018273 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.011815 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008772 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.015335 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.008980 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.018393 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.013537 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.009670 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011176 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.016057 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013042 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012856 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.020319 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.018273 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.011815 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008772 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.015335 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.008980 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.018393 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.013537 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.009670 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011176 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.011211 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.034332 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012755 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011053 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020173 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.020648 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.014534 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.020314 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008730 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009468 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020802 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020802 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009957 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009957 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.011211 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.034332 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012755 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011053 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020173 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.020648 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.014534 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.020314 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008730 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009468 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009098 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031551 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010135 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.012906 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.008862 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009339 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.013157 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.015478 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.008973 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019252 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.013521 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013103 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.008849 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.008718 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032799 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016311 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.009704 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.018838 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.008591 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.012864 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.016102 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.010650 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010046 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012337 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.020842 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.020918 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009098 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031551 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010135 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.012906 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.008862 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009339 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032799 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016311 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.009704 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.018838 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.013157 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.015478 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.008973 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019252 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.013521 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013103 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.008849 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.008718 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.020918 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.008591 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.012864 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.016102 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.010650 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010046 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012337 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.020842 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021029 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.011989 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012570 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021029 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.011989 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012570 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016459 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008789 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008789 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012034 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012034 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.007918
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.3557149086 9.6794950480
2 0.4753231751 12.9342015425
3 0.4950694033 13.4715237444
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.997188113512152
@@ 1 2 -459.877579847011589
@@ 1 3 -459.857833618822269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1051 %
Double Excitation Contribution (+/-): 0.1896 % / 0.7053 %
||T1||/||T2|| : 10.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.843671 |
| 1 1 | 2 2 | 45 | | -0.353459 |
| 1 1 | 3 2 | 46 | | 0.212711 |
| 1 1 | 4 2 | 47 | | 0.301678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004228 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014147 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005913 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.018456 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.012965 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.008232 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007860 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010060 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004089 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006456 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005097 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005207 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008004 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.005579 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004178 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004261 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004043 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004136 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005488 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007362 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.005818 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005081 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004519 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004635 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.007644 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.005781 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.007476 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010526 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005666 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007197 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003949 |
| 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004564 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005277 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009529 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004186 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006249 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.008401 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.016956 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (+) 3917 | -0.003991 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007466 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004270 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008606 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007584 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003985 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.005969 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.012747 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.013831 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007157 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004005 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005731 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006279 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004143 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004973 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005297 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005679 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008350 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006892 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.003955 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.008401 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.016956 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (+) 6217 | -0.003991 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007466 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004270 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008606 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007584 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003985 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.005969 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.012747 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.013831 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007157 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004005 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005731 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006279 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004143 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004973 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005297 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005679 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008350 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006892 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.003955 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004688 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008274 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005419 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005339 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004390 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004351 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005888 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006945 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004672 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004351 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005679 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006945 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.007446 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004346 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.004952 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.007446 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.004952 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004688 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004351 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005679 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006945 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008274 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005419 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005339 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004390 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004351 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005888 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006945 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004672 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.007446 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.004952 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.007446 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004346 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.004952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.003784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.2970 % / 0.5731 %
||T1||/||T2|| : 10.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.657644 |
| 2 2 | 2 1 | 88 | | -0.208610 |
| 3 3 | 1 1 | 110 | | 0.657644 |
| 3 3 | 2 1 | 111 | | -0.208610 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.030276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.2063 % / 0.8536 %
||T1||/||T2|| : 9.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.673603 |
| 3 3 | 1 1 | 110 | | 0.673603 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.037924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.2827384822 7.6937054711
2 0.4260618704 11.5937332521
3 0.4733103630 12.8794301370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.070164539906159
@@ 2 2 -459.926841151766439
@@ 2 3 -459.879592659186358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9256 %
Double Excitation Contribution : 5.0744 %
||T1||/||T2|| : 4.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.903838 |
| 1 2 | 2 1 | 48 | | -0.246549 |
| 1 2 | 4 1 | 50 | | 0.227230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.071834 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.049920 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.047641 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.054281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4935 %
Double Excitation Contribution : 4.5065 %
||T1||/||T2|| : 4.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.277720 |
| 1 2 | 2 1 | 48 | | 0.693030 |
| 1 2 | 3 1 | 49 | | -0.608659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053484 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.052316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8131 %
Double Excitation Contribution : 4.1869 %
||T1||/||T2|| : 4.7837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.621012 |
| 1 2 | 3 1 | 49 | | 0.743998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.065461 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.043437 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.044460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040924
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.2616165842 7.1189493875
2 0.4053861553 11.0311184248
3 0.4648835444 12.6501247402
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.091286437977601
@@ 2 2 -459.947516866863282
@@ 2 3 -459.888019477720718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7541 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0484 %
||T1||/||T2|| : 8.9031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.892750 |
| 1 2 | 2 1 | 48 | | -0.305409 |
| 1 2 | 4 1 | 50 | | 0.261371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.030426 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.023237 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8511 %
Double Excitation Contribution (+/-): 0.2409 % / 0.9081 %
||T1||/||T2|| : 9.2756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.323426 |
| 1 2 | 2 1 | 48 | | 0.653602 |
| 1 2 | 3 1 | 49 | | -0.648609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004424 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006361 |
| 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004679 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.009150 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.012456 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007010 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004528 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.013933 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007512 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009080 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005701 |
| 2 1 1 1 | 12 20 1 2 | 12 63 | (-) 6212 | 0.004505 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007228 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.015013 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.005485 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.006815 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004782 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008162 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004887 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011495 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008795 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006297 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.015117 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.006486 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008098 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004719 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006512 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016265 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.007977 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.009242 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.006745 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006388 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006057 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.012893 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005614 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.012777 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005533 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004454 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005043 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008565 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004511 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005363 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004475 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005700 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004620 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004550 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005609 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.004720 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004906 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004571 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004706 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.010453 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004497 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009723 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007434 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006037 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005825 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005298 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015823 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.004723 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008161 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012267 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015350 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.005543 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006397 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006834 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.013045 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.018649 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.008535 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011574 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.015323 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005824 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.008561 |
| 1 1 2 1 | 15 20 1 2 | 61 63 | (-) 6261 | 0.004527 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.014616 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007979 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011325 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005048 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.004594 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007091 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007649 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004379 |
| 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.004584 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005205 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008412 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004719 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006180 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004473 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007269 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.004441 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.005850 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.006586 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006199 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004535 |
| 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004426 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007575 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007078 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.004948 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016499 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006277 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007994 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004887 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004580 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008565 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007422 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006388 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006057 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.012893 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005614 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.012777 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007575 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007078 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004454 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005043 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007750 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008992 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005957 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004887 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004719 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005533 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005701 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006297 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007543 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.004779 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004887 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.004288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7885 %
Double Excitation Contribution (+/-): 0.2521 % / 0.9594 %
||T1||/||T2|| : 9.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.655242 |
| 1 2 | 3 1 | 49 | | 0.725710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.024208 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.025515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022013
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.2827384822 7.6937054711
2 0.4260618704 11.5937332521
3 0.4733103630 12.8794301370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.070164539906216
@@ 3 2 -459.926841151766439
@@ 3 3 -459.879592659186358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9256 %
Double Excitation Contribution : 5.0744 %
||T1||/||T2|| : 4.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.903838 |
| 1 3 | 2 1 | 59 | | -0.246549 |
| 1 3 | 4 1 | 61 | | 0.227230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.047641 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.054281 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.071834 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.049920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4935 %
Double Excitation Contribution : 4.5065 %
||T1||/||T2|| : 4.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.277720 |
| 1 3 | 2 1 | 59 | | 0.693030 |
| 1 3 | 3 1 | 60 | | -0.608659 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.052316 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8131 %
Double Excitation Contribution : 4.1869 %
||T1||/||T2|| : 4.7837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.621012 |
| 1 3 | 3 1 | 60 | | 0.743998 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.044460 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.043437 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.065461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040924
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.2616165842 7.1189493875
2 0.4053861553 11.0311184248
3 0.4648835444 12.6501247402
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.091286437977601
@@ 3 2 -459.947516866863282
@@ 3 3 -459.888019477720718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7541 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0484 %
||T1||/||T2|| : 8.9031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.892750 |
| 1 3 | 2 1 | 59 | | -0.305409 |
| 1 3 | 4 1 | 61 | | 0.261371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027585 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.030426 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.023237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8511 %
Double Excitation Contribution (+/-): 0.2409 % / 0.9081 %
||T1||/||T2|| : 9.2756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.323426 |
| 1 3 | 2 1 | 59 | | 0.653602 |
| 1 3 | 3 1 | 60 | | -0.648609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004424 |
| 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004679 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004454 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005043 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007575 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007078 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005298 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015350 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.005543 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006834 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015823 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.004723 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008161 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.008535 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011574 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.015323 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005824 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.008561 |
| 3 1 1 1 | 13 35 1 2 | 13 78 | (-) 7713 | 0.004527 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.015013 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.006815 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008162 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.014616 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007979 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011325 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005048 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.004594 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007091 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007649 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004379 |
| 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.004584 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008098 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004719 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004473 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007269 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.004441 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006361 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.013933 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004887 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006388 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006057 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.012893 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005614 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.012777 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005533 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.004720 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004906 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004571 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004706 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.010453 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004497 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009723 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007434 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006037 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005825 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006388 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006057 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.012893 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005614 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.012777 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007422 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.009150 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.012456 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007010 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004528 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.007512 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009080 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005701 |
| 1 1 3 1 | 7 34 1 2 | 64 77 | (-) 7664 | 0.004505 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.013045 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.018649 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016499 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006277 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007994 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004887 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004580 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011495 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008795 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006297 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016265 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008412 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004719 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.015117 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.006486 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.007977 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.009242 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.006745 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004454 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005043 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006180 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004511 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004475 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005700 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.005850 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.006586 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006199 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004535 |
| 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004426 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007575 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007078 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.004948 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005609 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004620 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005533 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004887 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004719 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005701 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006297 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008565 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006397 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004782 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005205 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004887 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004719 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007543 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007750 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.005485 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004550 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.004779 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012267 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007228 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006512 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008565 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008992 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005363 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.004288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7885 %
Double Excitation Contribution (+/-): 0.2521 % / 0.9594 %
||T1||/||T2|| : 9.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.655242 |
| 1 3 | 3 1 | 60 | | 0.725710 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.025515 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.024208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022013
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.5078141816 13.8183268027
2 0.5106329178 13.8950285165
3 0.5469346795 14.8828497004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.845088840547362
@@ 4 2 -459.842270104345914
@@ 4 3 -459.805968342688686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7665 %
Double Excitation Contribution : 4.2335 %
||T1||/||T2|| : 4.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.679547 |
| 3 2 | 1 1 | 23 | | 0.679546 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.047628 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058059 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.047628 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9650 %
Double Excitation Contribution : 4.0350 %
||T1||/||T2|| : 4.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674096 |
| 3 2 | 1 1 | 23 | | -0.674096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044634 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.044634 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044634 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.044634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8979 %
Double Excitation Contribution : 4.1021 %
||T1||/||T2|| : 4.8351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.669569 |
| 3 2 | 2 1 | 24 | | 0.669569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008333 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008333 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010169 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010902 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010169 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010902 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.012593 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015377 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.008471 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033697 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.013425 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016593 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.010837 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018802 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008666 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033697 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016593 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.010837 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018802 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033697 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.010837 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016593 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018802 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.012593 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008666 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015377 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.008471 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033697 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.010837 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.013425 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016593 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018802 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.018009 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.011668 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011253 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.012390 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.018009 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.011668 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011253 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.018009 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.011668 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011253 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.012390 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.012390 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.018009 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.011668 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011253 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.012390 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021383 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012114 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.011562 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.017216 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.014494 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011238 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019260 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.008959 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011991 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.018151 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011756 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.008611 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013312 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013411 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008598 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009030 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008806 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.016894 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021383 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012114 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011952 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008830 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016230 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.016395 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009373 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.010410 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011952 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.016894 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011952 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.011562 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013446 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012801 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021383 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012114 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.035433 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.008959 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010194 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.016745 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.016894 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.016894 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011144 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016230 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013446 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009373 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.010410 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011952 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011144 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.011562 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008830 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012801 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021383 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012114 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019260 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.008959 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011991 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.016894 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013411 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009030 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008806 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.016894 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.011562 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.017216 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.014494 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.016395 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.035433 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.008959 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010194 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.016745 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.016894 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011238 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.018151 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011756 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.008611 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013312 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008598 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.016894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.008101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4950676992 13.4714773719
2 0.5113872602 13.9155552186
3 0.5252845404 14.2937194474
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.857835322981771
@@ 4 2 -459.841515761898279
@@ 4 3 -459.827618481779098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9400 %
Double Excitation Contribution (+/-): 0.2063 % / 0.8537 %
||T1||/||T2|| : 9.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.673606 |
| 3 2 | 1 1 | 23 | | 0.673606 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021068 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7429 %
Double Excitation Contribution (+/-): 0.2174 % / 1.0397 %
||T1||/||T2|| : 8.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.686111 |
| 3 2 | 1 1 | 23 | | 0.686111 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027946 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0138 %
Double Excitation Contribution (+/-): 0.1678 % / 0.8183 %
||T1||/||T2|| : 10.0202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.667080 |
| 3 2 | 2 1 | 24 | | 0.667080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003984 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004000 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003984 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005483 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005461 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004000 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005483 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005461 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.004096 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005223 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009056 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006224 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005368 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005572 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005139 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005467 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016797 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008366 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005068 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008885 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005467 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016797 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005068 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008366 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008885 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.004096 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005368 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005139 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005223 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009056 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005572 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006224 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005264 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004678 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.010252 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006162 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006406 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004067 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.010252 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004334 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006162 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006406 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004043 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006319 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003981 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004043 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005762 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006319 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004638 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003981 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004678 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005264 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005606 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.008928 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.008133 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005383 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.004830 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007170 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009841 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004141 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006075 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.003977 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.008745 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005682 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004031 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006373 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004451 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004254 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004592 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004426 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004012 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004294 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005674 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008148 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006916 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007943 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004077 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004775 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005151 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005944 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008555 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006397 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006798 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006318 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006456 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010989 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004010 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005989 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016728 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007403 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005768 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004294 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008148 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006798 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004775 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005151 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005944 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005606 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006318 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006456 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010989 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004010 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005989 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005674 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009841 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004141 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006075 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008555 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004451 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004426 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004012 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006397 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.008928 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.008133 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005383 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.004830 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007170 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006916 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007943 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004077 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016728 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007403 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005768 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.003977 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.008745 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005682 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004031 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006373 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004254 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.003972
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.3529030221448579
Iter. 1: Coupled cluster CC3 energy : -460.3623185659387218
Iter. 2: Coupled cluster CC3 energy : -460.3627705394458758
Iter. 3: Coupled cluster CC3 energy : -460.3629113052793969
Iter. 4: Coupled cluster CC3 energy : -460.3629184397159975
Iter. 5: Coupled cluster CC3 energy : -460.3629162097201402
Iter. 6: Coupled cluster CC3 energy : -460.3629162198288896
Iter. 7: Coupled cluster CC3 energy : -460.3629163175566532
Iter. 8: Coupled cluster CC3 energy : -460.3629162868833760
Iter. 9: Coupled cluster CC3 energy : -460.3629162847091720
CC3 energy converged to within 0.10D-07 is -460.362916284709
Final 2-norm of the CC vector function: 3.18113094D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.3529030221
Total CC3 energy: -460.3629162847
+--------------------------------------------+
! 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: 21356
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= 0.550880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4437189908 12.0742079400
2 0.5060384120 13.7700056540
3 0.5497597013 14.9597224541
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.919197293907303
@@ 1 2 -459.856877872705127
@@ 1 3 -459.813156583450507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5574 %
Double Excitation Contribution : 5.4426 %
||T1||/||T2|| : 4.1682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.900007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.058254 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061475 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6886 %
Double Excitation Contribution : 4.3114 %
||T1||/||T2|| : 4.7111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.679538 |
| 3 3 | 1 1 | 110 | | -0.679538 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059193 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4150 %
Double Excitation Contribution : 4.5850 %
||T1||/||T2|| : 4.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.675531 |
| 3 3 | 2 1 | 111 | | -0.675531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.017611 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014398 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013889 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.025081 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.020544 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.013176 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009390 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.018146 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.009980 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.021126 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014852 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010400 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011914 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.017611 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014398 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013889 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.025081 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.020544 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013176 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009390 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.018146 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.009980 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.021126 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014852 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010400 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011914 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.012510 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.038726 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012852 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012494 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.022340 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.021590 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.014926 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021053 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008817 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009554 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024696 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024696 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010654 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010654 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.012510 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.038726 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012852 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012494 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.022340 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.021590 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.014926 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021053 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008817 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009554 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009162 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033827 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010546 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013234 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009156 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010028 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.014486 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.017027 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.009687 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020591 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014150 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013415 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009872 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.008962 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035335 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016879 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.010759 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019512 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.013322 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.016675 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.019153 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.012437 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.011567 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.013036 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.021694 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021612 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009162 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033827 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010546 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013234 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009156 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010028 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035335 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016879 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.010759 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019512 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.014486 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.017027 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.009687 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020591 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014150 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013415 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009872 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.008962 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021612 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.013322 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.016675 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.019153 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.012437 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.011567 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.013036 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.021694 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022515 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012465 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012880 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022515 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012465 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012880 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017004 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010110 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010110 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012462 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012462 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.008565
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= 0.549760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443720 12.074232
2 0.506039 13.770014
3 0.549760 14.959740
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.813155939172304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5574 %
Double Excitation Contribution : 5.4426 %
||T1||/||T2|| : 4.1682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.900007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.058254 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061475 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6886 %
Double Excitation Contribution : 4.3114 %
||T1||/||T2|| : 4.7111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.679539 |
| 3 3 | 1 1 | 110 | | -0.679539 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059193 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4150 %
Double Excitation Contribution : 4.5850 %
||T1||/||T2|| : 4.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.675531 |
| 3 3 | 2 1 | 111 | | -0.675531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.017611 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014398 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013889 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.025081 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.020544 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.013176 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009389 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.018146 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.009980 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.021126 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014852 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010400 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011914 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.017611 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014398 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013889 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.025081 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.020544 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013176 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009389 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.018146 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.009980 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.021126 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014852 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010400 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011914 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.012510 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.038726 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012852 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012494 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.022340 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.021590 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.014926 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021053 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008817 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009554 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024696 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024696 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010654 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010654 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.012510 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.038726 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012852 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012494 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.022340 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.021590 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.014926 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021053 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008817 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009554 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009162 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033827 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010546 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013234 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009156 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010028 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.014486 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.017027 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.009687 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020591 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014150 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013415 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009872 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.008962 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035335 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016879 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.010759 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019512 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.013322 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.016675 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.019153 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.012437 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.011567 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.013036 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.021694 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021612 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009162 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033827 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010546 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013234 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009156 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010028 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035335 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016879 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.010759 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019512 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.014486 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.017027 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.009687 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020591 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014150 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013415 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009872 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.008962 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021612 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.013322 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.016675 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.019153 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.012437 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.011567 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.013036 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.021694 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022515 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012465 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012880 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022515 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012465 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012880 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017004 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010110 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010110 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012462 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012462 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.008565
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= 0.506039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443787 12.076050
2 0.506091 13.771437
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.856825255697288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5762 %
Double Excitation Contribution : 5.4238 %
||T1||/||T2|| : 4.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.900111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.058084 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061355 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7026 %
Double Excitation Contribution : 4.2974 %
||T1||/||T2|| : 4.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.679590 |
| 3 3 | 1 1 | 110 | | -0.679590 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059049 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041460
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443879 12.078560
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.919037375021105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6017 %
Double Excitation Contribution : 5.3983 %
||T1||/||T2|| : 4.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.900236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.057854 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061176 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046469
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.495069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3555620612 9.6753358583
2 0.4746745971 12.9165528376
3 0.4938081365 13.4372029288
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.007354223490552
@@ 1 2 -459.888241687566790
@@ 1 3 -459.869108148191685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9395 %
Double Excitation Contribution (+/-): 0.2286 % / 0.8319 %
||T1||/||T2|| : 9.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.843858 |
| 1 1 | 2 2 | 45 | | -0.352437 |
| 1 1 | 3 2 | 46 | | 0.211438 |
| 1 1 | 4 2 | 47 | | 0.300615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004368 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015944 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006501 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020323 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014260 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009031 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008667 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010673 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004301 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006858 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005343 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008696 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006041 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004459 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004564 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004411 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004354 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005879 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007964 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006272 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005599 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004681 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004682 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008451 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006422 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008198 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010875 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005930 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007737 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004123 |
| 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004672 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005678 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010146 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004338 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006543 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009351 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018790 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007751 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004359 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008964 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008239 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004357 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006600 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.015054 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016168 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008239 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004321 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006213 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006790 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004250 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005466 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004269 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005974 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006131 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009189 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007603 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004163 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009351 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018790 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007751 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004359 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008964 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008239 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004357 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006600 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.015054 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016168 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008239 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004321 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006213 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006790 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004250 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005466 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004269 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005974 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006131 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009189 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007603 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004163 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004908 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009089 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005649 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006366 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005135 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004802 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006165 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007480 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004737 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004802 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006131 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007480 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009069 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005071 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005074 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009069 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005074 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004908 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004802 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006131 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007480 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009089 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005649 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006366 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005135 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004802 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006165 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007480 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004737 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009069 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005074 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009069 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005071 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.004119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.3722 % / 0.6675 %
||T1||/||T2|| : 9.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658024 |
| 2 2 | 2 1 | 88 | | -0.205814 |
| 3 3 | 1 1 | 110 | | 0.658024 |
| 3 3 | 2 1 | 111 | | -0.205814 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7144 %
Double Excitation Contribution (+/-): 0.2535 % / 1.0321 %
||T1||/||T2|| : 8.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.674820 |
| 3 3 | 1 1 | 110 | | 0.674820 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022677
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= 0.493808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355562 9.675324
2 0.474674 12.916536
3 0.493807 13.437183
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.869108880781710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9395 %
Double Excitation Contribution (+/-): 0.2286 % / 0.8319 %
||T1||/||T2|| : 9.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.843858 |
| 1 1 | 2 2 | 45 | | -0.352437 |
| 1 1 | 3 2 | 46 | | 0.211438 |
| 1 1 | 4 2 | 47 | | 0.300615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004368 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015944 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006501 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020323 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014260 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009031 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008667 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010673 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004301 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006858 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005343 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008696 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006041 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004459 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004564 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004411 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004354 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005879 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007964 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006272 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005599 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004681 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004682 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008451 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006422 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008198 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010875 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005930 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007737 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004123 |
| 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004672 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005678 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010146 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004338 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006543 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009351 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018790 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007751 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004359 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008964 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008239 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004357 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006600 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.015054 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016168 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008239 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004321 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006213 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006790 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004250 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005466 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004269 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005974 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006131 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009189 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007603 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004163 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009351 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018790 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007751 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004359 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008964 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008239 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004357 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006600 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.015054 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016168 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008239 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004321 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006213 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006790 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004250 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005466 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004269 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005974 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006131 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009189 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007603 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004163 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004908 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009089 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005649 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006366 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005135 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004802 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006165 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007480 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004737 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004802 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006131 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007480 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009069 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005071 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005074 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009069 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005074 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004908 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004802 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006131 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007480 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009089 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005649 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006366 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005135 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004802 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006165 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007480 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004737 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009069 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005074 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009069 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005071 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.004119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.3722 % / 0.6675 %
||T1||/||T2|| : 9.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658024 |
| 2 2 | 2 1 | 88 | | -0.205814 |
| 3 3 | 1 1 | 110 | | 0.658024 |
| 3 3 | 2 1 | 111 | | -0.205814 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7144 %
Double Excitation Contribution (+/-): 0.2535 % / 1.0321 %
||T1||/||T2|| : 8.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.674820 |
| 3 3 | 1 1 | 110 | | 0.674820 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022677
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= 0.474674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355555 9.675151
2 0.474687 12.916890
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.888229297464875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9395 %
Double Excitation Contribution (+/-): 0.2286 % / 0.8319 %
||T1||/||T2|| : 9.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.843857 |
| 1 1 | 2 2 | 45 | | -0.352437 |
| 1 1 | 3 2 | 46 | | 0.211440 |
| 1 1 | 4 2 | 47 | | 0.300615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004368 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015944 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006501 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020323 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014259 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009031 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008667 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010673 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004301 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006858 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005343 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008696 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006041 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004459 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004564 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004411 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004354 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005879 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007964 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006272 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005599 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004681 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004682 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008451 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006422 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008198 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010875 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005930 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007737 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004123 |
| 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004672 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005678 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010146 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004338 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006543 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009351 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018790 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007751 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004359 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008964 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008240 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004357 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006600 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.015054 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016167 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008239 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004321 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006213 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006790 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004250 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005466 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004269 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005974 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006131 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009189 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007602 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004163 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009351 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018790 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007751 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004359 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008964 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008240 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004357 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006600 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.015054 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016167 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008239 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004321 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006213 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006790 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004250 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005466 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004269 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005974 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006131 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009189 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007602 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004163 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004908 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009089 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005649 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006366 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005135 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004802 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006165 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007480 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004737 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004802 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006131 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007480 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009070 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005071 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005074 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009070 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005074 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004908 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004802 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006131 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007480 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009089 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005649 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006366 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005135 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004802 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006165 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007480 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004737 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009070 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005074 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009070 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005071 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.004119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.3716 % / 0.6667 %
||T1||/||T2|| : 9.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658034 |
| 2 2 | 2 1 | 88 | | -0.205813 |
| 3 3 | 1 1 | 110 | | 0.658034 |
| 3 3 | 2 1 | 111 | | -0.205813 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020380
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355668 9.678231
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355668 9.678232
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.007247808739066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9483 %
Double Excitation Contribution (+/-): 0.2264 % / 0.8252 %
||T1||/||T2|| : 9.6999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.843914 |
| 1 1 | 2 2 | 45 | | -0.352417 |
| 1 1 | 3 2 | 46 | | 0.211427 |
| 1 1 | 4 2 | 47 | | 0.300625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004365 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015844 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006471 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020230 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014193 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.008997 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008625 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010654 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004292 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006846 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005334 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008663 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006021 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004446 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004549 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004396 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004346 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005866 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007938 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006253 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005577 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004679 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004664 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008404 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006393 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008165 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010859 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005920 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007714 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004115 |
| 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004666 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005659 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010122 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004333 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006533 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009306 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018704 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007743 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004360 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008953 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008213 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004341 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006575 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.014886 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016004 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008165 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004304 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006194 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006770 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004247 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005445 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004241 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005938 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006112 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009154 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007568 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004156 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009306 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018704 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007743 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004360 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008953 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008213 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004341 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006575 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.014886 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016004 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008165 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004304 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006194 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006770 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004247 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005445 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004241 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005938 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006112 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009154 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007568 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004156 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004898 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009054 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005640 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006309 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005096 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004783 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006153 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007459 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004735 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004783 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006112 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007459 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.008973 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005029 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005069 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.008973 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005069 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004898 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004783 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006112 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007459 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009054 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005640 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006309 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005096 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004783 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006153 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007459 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004735 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.008973 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005069 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.008973 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005029 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.004102
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.473310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2795739021 7.6075928644
2 0.4239224343 11.5355162348
3 0.4711192295 12.8198063618
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083342382634498
@@ 2 2 -459.938993850414533
@@ 2 3 -459.891797055238385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8297 %
Double Excitation Contribution : 6.1703 %
||T1||/||T2|| : 3.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.897302 |
| 1 2 | 2 1 | 48 | | -0.247760 |
| 1 2 | 4 1 | 50 | | 0.227449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.086200 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.057106 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051680 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.062073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193731
Printed all double excitations greater than 0.049680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5420 %
Double Excitation Contribution : 5.4580 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.277183 |
| 1 2 | 2 1 | 48 | | 0.688519 |
| 1 2 | 3 1 | 49 | | -0.606662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060188 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048492 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9038 %
Double Excitation Contribution : 5.0962 %
||T1||/||T2|| : 4.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.621289 |
| 1 2 | 3 1 | 49 | | 0.737903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073113 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050886 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045149
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= 0.471119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279576 7.607658
2 0.423923 11.535540
3 0.471120 12.819827
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.891796296520738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8297 %
Double Excitation Contribution : 6.1703 %
||T1||/||T2|| : 3.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.897305 |
| 1 2 | 2 1 | 48 | | -0.247753 |
| 1 2 | 4 1 | 50 | | 0.227448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.086200 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.057106 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051680 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.062074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193731
Printed all double excitations greater than 0.049680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5420 %
Double Excitation Contribution : 5.4580 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.277172 |
| 1 2 | 2 1 | 48 | | 0.688527 |
| 1 2 | 3 1 | 49 | | -0.606658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060188 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048492 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9038 %
Double Excitation Contribution : 5.0962 %
||T1||/||T2|| : 4.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.621278 |
| 1 2 | 3 1 | 49 | | 0.737912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073114 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050886 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045149
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= 0.423923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279659 7.609905
2 0.423978 11.537021
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.938938560162740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8531 %
Double Excitation Contribution : 6.1469 %
||T1||/||T2|| : 3.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.897479 |
| 1 2 | 2 1 | 48 | | -0.247658 |
| 1 2 | 4 1 | 50 | | 0.227410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.085891 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.056980 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051613 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.061849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193756
Printed all double excitations greater than 0.049586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5638 %
Double Excitation Contribution : 5.4362 %
||T1||/||T2|| : 4.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.277116 |
| 1 2 | 2 1 | 48 | | 0.688661 |
| 1 2 | 3 1 | 49 | | -0.606709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060024 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048303 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046631
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279896 7.616350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279895 7.616343
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.083020817081092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9173 %
Double Excitation Contribution : 6.0827 %
||T1||/||T2|| : 3.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.897925 |
| 1 2 | 2 1 | 48 | | -0.247463 |
| 1 2 | 4 1 | 50 | | 0.227355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.084987 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.056606 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051422 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.061264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049326
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.464884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595863160 7.0637029813
2 0.4040859403 10.9957377762
3 0.4631031049 12.6016765170
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103329968674984
@@ 2 2 -459.958830344379351
@@ 2 3 -459.899813179783109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2466 % / 1.2744 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.891191 |
| 1 2 | 2 1 | 48 | | -0.305182 |
| 1 2 | 4 1 | 50 | | 0.261856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036656 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026560 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.3134 % / 1.1073 %
||T1||/||T2|| : 8.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.322852 |
| 1 2 | 2 1 | 48 | | 0.654092 |
| 1 2 | 3 1 | 49 | | -0.646853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.007232 |
| 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.011979 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.015249 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008497 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005007 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.015363 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008199 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009780 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.006230 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008871 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.018073 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006550 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008188 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005132 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008749 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.005071 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012777 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009441 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006781 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016914 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007052 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008450 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004858 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007597 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.018900 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009580 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010694 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.007506 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006932 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006487 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.013898 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006012 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013656 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005913 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004993 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005526 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009773 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004785 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005963 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004874 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006177 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004990 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.005032 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006152 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.005299 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005400 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005034 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004977 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.011114 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004793 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010441 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.008324 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006162 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005939 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005759 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.019061 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005779 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008663 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.015810 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019208 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005303 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006966 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007017 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007451 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.016508 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.022643 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.010198 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.013499 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.017458 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006248 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.009060 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017812 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009597 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.013538 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005681 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005301 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007948 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008249 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005559 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008955 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004858 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006980 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005305 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007813 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.006482 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.007132 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006762 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004976 |
| 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004779 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007776 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007234 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.005070 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.018931 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.007232 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.008364 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.005071 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004832 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009773 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008459 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006932 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006487 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.013898 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006012 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013656 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007776 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007234 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004993 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005526 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008600 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.010078 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.006800 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.005071 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004858 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005913 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.006230 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006781 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.008474 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005053 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.005071 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.3288 % / 1.1922 %
||T1||/||T2|| : 8.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.655255 |
| 1 2 | 3 1 | 49 | | 0.723899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.027075 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027422 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025665 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
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= 0.463103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259585 7.063679
2 0.404084 10.995685
3 0.463101 12.601625
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.899815071754801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2466 % / 1.2744 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.891195 |
| 1 2 | 2 1 | 48 | | -0.305173 |
| 1 2 | 4 1 | 50 | | 0.261857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036657 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026560 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.3134 % / 1.1073 %
||T1||/||T2|| : 8.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.322840 |
| 1 2 | 2 1 | 48 | | 0.654102 |
| 1 2 | 3 1 | 49 | | -0.646847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.007232 |
| 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.011979 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.015248 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008497 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005006 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.015363 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008199 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009780 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.006230 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008871 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.018073 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006550 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008188 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005132 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008749 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.005071 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012776 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009441 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006781 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016913 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007052 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008450 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004858 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007596 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.018900 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009580 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010694 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.007506 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006932 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006487 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.013899 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006012 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013656 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005913 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004993 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005526 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009772 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004785 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005963 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004874 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006177 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004990 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.005032 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006152 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.005299 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005400 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005034 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004978 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.011115 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004793 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010441 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.008324 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006162 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005939 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005759 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.019061 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005779 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008663 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.015810 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019208 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005303 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006966 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007017 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007451 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.016508 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.022644 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.010198 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.013500 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.017458 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006248 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.009061 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017812 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009597 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.013538 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005681 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005300 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007948 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008249 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005559 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008954 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004858 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006980 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005305 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007813 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.006482 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.007132 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006762 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004976 |
| 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004779 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007776 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007234 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.005070 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.018931 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.007232 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.008364 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.005071 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004832 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009772 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008459 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006932 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006487 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.013899 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006012 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013656 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007776 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007234 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004993 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005526 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008600 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.010078 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.006800 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.005071 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004858 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005913 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.006230 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006781 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.008474 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005053 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.005071 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.3288 % / 1.1922 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.655245 |
| 1 2 | 3 1 | 49 | | 0.723909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.027074 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027422 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025665 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
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= 0.404084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259665 7.065848
2 0.404132 10.996980
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.958784692624363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4864 %
Double Excitation Contribution (+/-): 0.2452 % / 1.2684 %
||T1||/||T2|| : 8.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.891292 |
| 1 2 | 2 1 | 48 | | -0.305086 |
| 1 2 | 4 1 | 50 | | 0.261809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036484 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026489 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5871 %
Double Excitation Contribution (+/-): 0.3112 % / 1.1017 %
||T1||/||T2|| : 8.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.322772 |
| 1 2 | 2 1 | 48 | | 0.654191 |
| 1 2 | 3 1 | 49 | | -0.646855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.007212 |
| 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004813 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.011873 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.015169 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008452 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004997 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.015337 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008180 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009771 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.006220 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008812 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.017978 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006513 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008145 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005128 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008741 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.005068 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012747 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009429 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006771 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016857 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007037 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008444 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004855 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007558 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.018822 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009536 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010659 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.007487 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006916 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006481 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.013881 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006004 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013638 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005907 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004982 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005515 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009745 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004782 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005948 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004865 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006168 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004981 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.005021 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006141 |
| 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.005288 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005390 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005021 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004974 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.011103 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004788 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010426 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.008304 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006162 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005937 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005745 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018937 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005741 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008651 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.015680 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019071 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005262 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006919 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007005 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007439 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.016407 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.022538 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.010161 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.013446 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.017413 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006242 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.009056 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017713 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009557 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.013467 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005657 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005277 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007930 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008233 |
| 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.004755 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005553 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008945 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004855 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006962 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005277 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007797 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.006470 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.007123 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006754 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004967 |
| 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004774 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007774 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007232 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.005068 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.018855 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.007198 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.008361 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.005068 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004827 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009745 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008436 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006916 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006481 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.013881 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006004 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013638 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007774 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007232 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004982 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005515 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008579 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.010053 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.006779 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.005068 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004855 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005907 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.006220 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006771 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.008452 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005047 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.005068 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.004755
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259851 7.070918
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259852 7.070920
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.103064763384509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5028 %
Double Excitation Contribution (+/-): 0.2423 % / 1.2550 %
||T1||/||T2|| : 8.1111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.891480 |
| 1 2 | 2 1 | 48 | | -0.304945 |
| 1 2 | 4 1 | 50 | | 0.261735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036075 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026314 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024472
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.473310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2795739021 7.6075928644
2 0.4239224343 11.5355162348
3 0.4711192295 12.8198063618
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083342382634498
@@ 3 2 -459.938993850414533
@@ 3 3 -459.891797055238385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8297 %
Double Excitation Contribution : 6.1703 %
||T1||/||T2|| : 3.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.897302 |
| 1 3 | 2 1 | 59 | | -0.247760 |
| 1 3 | 4 1 | 61 | | 0.227449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051680 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.062073 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.086200 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.057106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193731
Printed all double excitations greater than 0.049680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5420 %
Double Excitation Contribution : 5.4580 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.277183 |
| 1 3 | 2 1 | 59 | | 0.688519 |
| 1 3 | 3 1 | 60 | | -0.606662 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048492 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060287 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9038 %
Double Excitation Contribution : 5.0962 %
||T1||/||T2|| : 4.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.621289 |
| 1 3 | 3 1 | 60 | | 0.737903 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050941 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050886 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045149
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= 0.471119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279576 7.607658
2 0.423923 11.535540
3 0.471120 12.819827
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.891796296520738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8297 %
Double Excitation Contribution : 6.1703 %
||T1||/||T2|| : 3.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.897305 |
| 1 3 | 2 1 | 59 | | -0.247753 |
| 1 3 | 4 1 | 61 | | 0.227448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051680 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.062074 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.086200 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.057106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193731
Printed all double excitations greater than 0.049680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5420 %
Double Excitation Contribution : 5.4580 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.277172 |
| 1 3 | 2 1 | 59 | | 0.688527 |
| 1 3 | 3 1 | 60 | | -0.606658 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048492 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060288 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9038 %
Double Excitation Contribution : 5.0962 %
||T1||/||T2|| : 4.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.621278 |
| 1 3 | 3 1 | 60 | | 0.737912 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050940 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050886 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045149
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= 0.423923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279659 7.609905
2 0.423978 11.537021
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.938938560162740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8531 %
Double Excitation Contribution : 6.1469 %
||T1||/||T2|| : 3.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.897479 |
| 1 3 | 2 1 | 59 | | -0.247658 |
| 1 3 | 4 1 | 61 | | 0.227410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051613 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.061849 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.085891 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.056980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193756
Printed all double excitations greater than 0.049586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5638 %
Double Excitation Contribution : 5.4362 %
||T1||/||T2|| : 4.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.277116 |
| 1 3 | 2 1 | 59 | | 0.688661 |
| 1 3 | 3 1 | 60 | | -0.606709 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048303 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060081 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046631
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279896 7.616350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279895 7.616343
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.083020817081092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9173 %
Double Excitation Contribution : 6.0827 %
||T1||/||T2|| : 3.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.897925 |
| 1 3 | 2 1 | 59 | | -0.247463 |
| 1 3 | 4 1 | 61 | | 0.227355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051422 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.061264 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.084987 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.056606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049326
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.464884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595863160 7.0637029813
2 0.4040859403 10.9957377762
3 0.4631031049 12.6016765170
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103329968674984
@@ 3 2 -459.958830344379351
@@ 3 3 -459.899813179783109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2466 % / 1.2744 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.891191 |
| 1 3 | 2 1 | 59 | | -0.305182 |
| 1 3 | 4 1 | 61 | | 0.261856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031945 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036656 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.3134 % / 1.1073 %
||T1||/||T2|| : 8.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.322852 |
| 1 3 | 2 1 | 59 | | 0.654092 |
| 1 3 | 3 1 | 60 | | -0.646853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004993 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005526 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007776 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007234 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005759 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019208 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006966 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007451 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.019061 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005779 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008663 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.010198 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.013499 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.017458 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006248 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.009060 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.018073 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008188 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008749 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017812 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009597 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.013538 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005681 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005301 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007948 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008249 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008450 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004858 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005305 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007813 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.007232 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.015363 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.005071 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006932 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006487 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.013898 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006012 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013656 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005913 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.005299 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005400 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005034 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004977 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.011114 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004793 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010441 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.008324 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006162 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005939 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006932 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006487 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.013898 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006012 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013656 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008459 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.011979 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.015249 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008497 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005007 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.008199 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009780 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.006230 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.016508 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.022643 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.018931 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.007232 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.008364 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.005071 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004832 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012777 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009441 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006781 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.018900 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008955 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004858 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016914 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007052 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009580 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010694 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.007506 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004993 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005526 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006980 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004785 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004874 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006177 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.006482 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.007132 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006762 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004976 |
| 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004779 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007776 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007234 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.005070 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006152 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004990 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005913 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.005071 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004858 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.006230 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006781 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009773 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007017 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005132 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005559 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.005071 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004858 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.008474 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008600 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005303 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006550 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.005032 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005053 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.015810 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008871 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007597 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009773 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.010078 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005963 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.006800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.3288 % / 1.1922 %
||T1||/||T2|| : 8.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.655255 |
| 1 3 | 3 1 | 60 | | 0.723899 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.027075 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029458 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025665 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
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= 0.463103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259585 7.063679
2 0.404084 10.995685
3 0.463101 12.601625
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.899815071754801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.2466 % / 1.2744 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.891195 |
| 1 3 | 2 1 | 59 | | -0.305173 |
| 1 3 | 4 1 | 61 | | 0.261857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031945 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036657 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.3134 % / 1.1073 %
||T1||/||T2|| : 8.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.322840 |
| 1 3 | 2 1 | 59 | | 0.654102 |
| 1 3 | 3 1 | 60 | | -0.646847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004993 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005526 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007776 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007234 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005759 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019208 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006966 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007451 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.019061 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005779 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008663 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.010198 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.013500 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.017458 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006248 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.009061 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.018073 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008188 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008749 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017812 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009597 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.013538 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005681 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005300 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007948 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008249 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008450 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004858 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005305 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007813 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.007232 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.015363 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.005071 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006932 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006487 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.013899 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006012 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013656 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005913 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.005299 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005400 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005034 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004978 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.011115 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004793 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010441 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.008324 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006162 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005939 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006932 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006487 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.013899 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006012 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013656 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008459 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.011979 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.015248 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008497 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005006 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.008199 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009780 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.006230 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.016508 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.022644 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.018931 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.007232 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.008364 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.005071 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004832 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012776 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009441 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006781 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.018900 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008954 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004858 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016913 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007052 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009580 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010694 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.007506 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004993 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005526 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006980 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004785 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004874 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006177 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.006482 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.007132 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006762 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004976 |
| 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004779 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007776 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007234 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.005070 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006152 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004990 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005913 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.005071 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004858 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.006230 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006781 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009772 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007017 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005132 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005559 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.005071 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004858 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.008474 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008600 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005303 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006550 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.005032 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005053 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.015810 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008871 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007596 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009772 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.010078 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005963 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.006800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4790 %
Double Excitation Contribution (+/-): 0.3288 % / 1.1922 %
||T1||/||T2|| : 8.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.655245 |
| 1 3 | 3 1 | 60 | | 0.723909 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.027074 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029457 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025665 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
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= 0.404084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259665 7.065848
2 0.404132 10.996980
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.958784692624363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4864 %
Double Excitation Contribution (+/-): 0.2452 % / 1.2684 %
||T1||/||T2|| : 8.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.891292 |
| 1 3 | 2 1 | 59 | | -0.305086 |
| 1 3 | 4 1 | 61 | | 0.261809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031798 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036484 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5871 %
Double Excitation Contribution (+/-): 0.3112 % / 1.1017 %
||T1||/||T2|| : 8.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.322772 |
| 1 3 | 2 1 | 59 | | 0.654191 |
| 1 3 | 3 1 | 60 | | -0.646855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004813 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004982 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005515 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007774 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007232 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005745 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019071 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006919 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007439 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018937 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005741 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008651 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.010161 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.013446 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.017413 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006242 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.009056 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.017978 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008145 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008741 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017713 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009557 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.013467 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005657 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005277 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007930 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008233 |
| 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.004755 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008444 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004855 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005277 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007797 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.007212 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.015337 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.005068 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006916 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006481 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.013881 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006004 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013638 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005907 |
| 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.005288 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005390 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005021 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004974 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.011103 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004788 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010426 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.008304 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006162 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005937 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006916 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006481 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.013881 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006004 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013638 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008436 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.011873 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.015169 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008452 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004997 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.008180 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009771 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.006220 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.016407 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.022538 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.018855 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.007198 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.008361 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.005068 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004827 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012747 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009429 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006771 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.018822 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008945 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004855 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016857 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007037 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009536 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010659 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.007487 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004982 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005515 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006962 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004782 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004865 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006168 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.006470 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.007123 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006754 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004967 |
| 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004774 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007774 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007232 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.005068 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006141 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004981 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005907 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.005068 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004855 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.006220 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006771 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009745 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007005 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005128 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005553 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.005068 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004855 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.008452 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008579 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005262 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006513 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.005021 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005047 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.015680 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008812 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007558 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009745 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.010053 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005948 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.006779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.004755
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259851 7.070918
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259852 7.070920
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.103064763384509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5028 %
Double Excitation Contribution (+/-): 0.2423 % / 1.2550 %
||T1||/||T2|| : 8.1111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.891480 |
| 1 3 | 2 1 | 59 | | -0.304945 |
| 1 3 | 4 1 | 61 | | 0.261735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031483 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036075 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024472
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.546935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5060426672 13.7701214425
2 0.5088630850 13.8468689151
3 0.5457843405 14.8515473849
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.856873617558563
@@ 4 2 -459.854053199748023
@@ 4 3 -459.817131944218772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9365 %
Double Excitation Contribution : 5.0635 %
||T1||/||T2|| : 4.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676855 |
| 3 2 | 1 1 | 23 | | 0.676855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054713 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063179 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054713 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194871
Printed all double excitations greater than 0.045005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1220 %
Double Excitation Contribution : 4.8780 %
||T1||/||T2|| : 4.4159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.671601 |
| 3 2 | 1 1 | 23 | | -0.671601 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.051757 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.051757 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.051757 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.051757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2187 %
Double Excitation Contribution : 4.7813 %
||T1||/||T2|| : 4.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.667455 |
| 3 2 | 2 1 | 24 | | 0.667456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010588 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011107 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010588 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011107 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013757 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016841 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.009068 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035941 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.014039 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017053 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011866 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019511 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008820 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035941 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017053 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.011866 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019511 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035941 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.011866 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017053 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019511 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013757 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008820 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016841 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.009068 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035941 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.011866 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.014039 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017053 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019511 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.022071 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.014018 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013195 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.013312 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.022071 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.014018 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013195 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.022071 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.014018 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013195 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.013312 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.013312 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.022071 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.014018 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013195 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.013312 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022833 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012542 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.013362 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.021566 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.017134 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011707 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.022964 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.011068 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012863 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.020213 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012958 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009506 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014475 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015099 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009245 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009344 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009460 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.017423 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022833 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012542 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012272 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.010203 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.017615 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019006 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010078 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011157 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012272 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.017423 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012272 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.013362 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.014612 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013672 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022833 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012542 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.039890 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.011068 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011488 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.017510 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.017423 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.017423 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011685 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.017615 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.014612 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010078 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011157 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012272 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011685 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.013362 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.010203 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013672 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022833 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012542 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.022964 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.011068 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012863 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.017423 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015099 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009344 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009460 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.017423 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.013362 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.021566 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.017134 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019006 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.039890 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.011068 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011488 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.017510 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.017423 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011707 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.020213 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012958 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009506 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014475 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009245 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.017423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.008746
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= 0.545784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506043 13.770141
2 0.508864 13.846883
3 0.545785 14.851566
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.817131246321310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9365 %
Double Excitation Contribution : 5.0635 %
||T1||/||T2|| : 4.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676855 |
| 3 2 | 1 1 | 23 | | 0.676855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054713 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063179 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054713 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194871
Printed all double excitations greater than 0.045005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1220 %
Double Excitation Contribution : 4.8780 %
||T1||/||T2|| : 4.4159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.671601 |
| 3 2 | 1 1 | 23 | | -0.671601 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.051757 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.051757 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.051757 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.051757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2187 %
Double Excitation Contribution : 4.7813 %
||T1||/||T2|| : 4.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.667456 |
| 3 2 | 2 1 | 24 | | 0.667456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010588 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011107 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010588 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011107 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013757 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016841 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.009068 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035942 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.014039 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017053 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011866 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019511 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008820 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035942 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017053 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.011866 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019511 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035942 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.011866 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017053 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019511 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013757 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008820 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016841 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.009068 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035941 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.011866 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.014039 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017053 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019511 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.022071 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.014018 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013195 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.013312 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.022071 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.014018 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013195 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.022071 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.014018 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013195 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.013312 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.013312 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.022071 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.014018 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013195 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.013312 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022833 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012542 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.013362 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.021566 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.017134 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011707 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.022964 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.011068 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012863 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.020213 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012958 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009506 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014475 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015099 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009245 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009344 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009460 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.017423 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022833 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012542 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012272 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.010203 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.017615 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019006 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010078 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011157 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012272 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.017423 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012272 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.013362 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.014612 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013672 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022833 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012542 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.039890 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.011068 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011489 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.017510 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.017423 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.017423 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011685 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.017615 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.014612 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010078 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011157 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012272 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011685 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.013362 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.010203 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013672 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022833 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012542 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.022964 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.011068 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012863 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.017423 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015099 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009344 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009460 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.017423 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.013362 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.021566 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.017134 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019006 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.039890 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.011068 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011488 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.017510 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.017423 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011707 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.020213 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012958 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009506 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014475 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009245 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.017423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.008746
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= 0.508864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506087 13.771336
2 0.508900 13.847883
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.854015932967627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9512 %
Double Excitation Contribution : 5.0488 %
||T1||/||T2|| : 4.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676909 |
| 3 2 | 1 1 | 23 | | 0.676909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054583 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063068 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054583 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.671653 |
| 3 2 | 1 1 | 23 | | -0.671653 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.051630 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.051630 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.051630 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.051630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044110
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506089 13.771383
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.856827249816490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9512 %
Double Excitation Contribution : 5.0488 %
||T1||/||T2|| : 4.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.676909 |
| 3 2 | 1 1 | 23 | | 0.676909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054583 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063068 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054583 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044939
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.525285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4937823923 13.4365023920
2 0.5099825655 13.8773315295
3 0.5247387880 14.2788687699
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.869133892444836
@@ 4 2 -459.852933719234841
@@ 4 3 -459.838177496717776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.2542 % / 1.0344 %
||T1||/||T2|| : 8.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674813 |
| 3 2 | 1 1 | 23 | | 0.674813 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024729 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4699 %
Double Excitation Contribution (+/-): 0.2742 % / 1.2559 %
||T1||/||T2|| : 8.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685277 |
| 3 2 | 1 1 | 23 | | 0.685277 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030762 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.2054 % / 0.9625 %
||T1||/||T2|| : 9.1991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.667231 |
| 3 2 | 2 1 | 24 | | 0.667231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005654 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005572 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005654 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005572 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005627 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009715 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006414 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.006419 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004377 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005917 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005624 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005826 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017960 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008627 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005582 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009210 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005826 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017960 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005582 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008627 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009210 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.006419 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005624 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005627 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009715 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004377 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005917 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006414 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005501 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004928 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.012830 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.007532 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007583 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004589 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.012830 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005095 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.007532 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007583 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004443 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006835 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004443 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006333 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006835 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004950 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004928 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005501 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006497 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.010801 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.010082 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006370 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005703 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008400 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011614 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004886 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006478 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004833 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.009730 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006258 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004451 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006931 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005124 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004533 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004910 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004572 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004831 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006833 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008882 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007888 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009147 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004489 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005115 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005504 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006127 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008853 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007359 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007407 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006771 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006913 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011834 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006235 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018925 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007795 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006002 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004831 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008882 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007407 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005115 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005504 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006127 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006497 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006771 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006913 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011834 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006235 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006833 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011614 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004886 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006478 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008853 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005124 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004572 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007359 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.010801 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.010082 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006370 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005703 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008400 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007888 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009147 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004489 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018925 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007795 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006002 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004833 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.009730 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006258 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004451 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006931 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004533 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.004323
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= 0.524739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493782 13.436493
2 0.509982 13.877321
3 0.524739 14.278864
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.838177655822165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.2542 % / 1.0344 %
||T1||/||T2|| : 8.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674813 |
| 3 2 | 1 1 | 23 | | 0.674813 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024729 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4699 %
Double Excitation Contribution (+/-): 0.2742 % / 1.2559 %
||T1||/||T2|| : 8.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685277 |
| 3 2 | 1 1 | 23 | | 0.685277 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030762 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8321 %
Double Excitation Contribution (+/-): 0.2054 % / 0.9625 %
||T1||/||T2|| : 9.1991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.667232 |
| 3 2 | 2 1 | 24 | | 0.667232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005654 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005572 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005654 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005572 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005627 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009715 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006414 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.006419 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004377 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005917 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005624 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005826 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017960 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008627 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005582 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009210 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005826 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017960 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005582 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008627 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009210 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.006419 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005624 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005627 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009715 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004377 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005917 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006414 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005501 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004928 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.012830 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.007532 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007583 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004589 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.012830 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005095 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.007532 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007583 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004443 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006835 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004443 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006333 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006835 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004950 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004928 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005501 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006497 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.010801 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.010082 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006370 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005703 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008400 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011614 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004886 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006478 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004833 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.009730 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006258 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004451 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006931 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005124 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004533 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004910 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004572 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004831 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006833 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008882 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007888 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009147 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004489 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005115 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005504 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006127 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008853 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007359 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007407 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006771 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006913 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011835 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006235 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018925 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007795 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006002 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004831 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008882 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007407 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005115 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005504 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006127 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006497 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006771 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006913 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011835 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006235 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006833 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011614 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004886 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006478 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008853 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005124 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004572 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007359 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.010801 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.010082 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006370 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005703 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008400 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007888 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009147 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004489 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018925 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007795 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006002 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004833 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.009730 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006258 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004451 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006931 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004533 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.004323
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= 0.509982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493795 13.436849
2 0.509999 13.877790
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.852916855431033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7128 %
Double Excitation Contribution (+/-): 0.2538 % / 1.0333 %
||T1||/||T2|| : 8.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674818 |
| 3 2 | 1 1 | 23 | | 0.674818 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024706 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.2739 % / 1.2544 %
||T1||/||T2|| : 8.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.685288 |
| 3 2 | 1 1 | 23 | | 0.685288 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030741 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493786 13.436590
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.869130676004488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7128 %
Double Excitation Contribution (+/-): 0.2538 % / 1.0333 %
||T1||/||T2|| : 8.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.674818 |
| 3 2 | 1 1 | 23 | | 0.674818 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024706 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022691
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1095117127
Total MP2 energy: -460.3342560635
Total CC2 energy: -460.3349535716
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4493965 | 12.22870 | 98631.136 | 96.89 |
| ^1A1 | 2 | 0.5112013 | 13.91049 | 112195.716 | 97.39 |
| ^1A1 | 3 | 0.5556135 | 15.11901 | 121943.061 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3588370 | 9.76445 | 78755.626 | 99.35 |
| ^3A1 | 2 | 0.4771494 | 12.98390 | 104722.183 | 99.31 |
| ^3A1 | 3 | 0.4975632 | 13.53938 | 109202.488 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2862044 | 7.78802 | 62814.596 | 96.53 |
| ^1B1 | 2 | 0.4286735 | 11.66480 | 94082.960 | 96.57 |
| ^1B1 | 3 | 0.4753098 | 12.93384 | 104318.438 | 96.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2639570 | 7.18263 | 57931.860 | 99.07 |
| ^3B1 | 2 | 0.4073323 | 11.08408 | 89399.105 | 99.05 |
| ^3B1 | 3 | 0.4664376 | 12.69241 | 102371.225 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2862044 | 7.78802 | 62814.596 | 96.53 |
| ^1B2 | 2 | 0.4286735 | 11.66480 | 94082.960 | 96.57 |
| ^1B2 | 3 | 0.4753098 | 12.93384 | 104318.438 | 96.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2639570 | 7.18263 | 57931.860 | 99.07 |
| ^3B2 | 2 | 0.4073323 | 11.08408 | 89399.105 | 99.05 |
| ^3B2 | 3 | 0.4664376 | 12.69241 | 102371.225 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5112013 | 13.91049 | 112195.711 | 96.89 |
| ^1A2 | 2 | 0.5141612 | 13.99104 | 112845.349 | 97.04 |
| ^1A2 | 3 | 0.5526056 | 15.03716 | 121282.919 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4975626 | 13.53937 | 109202.377 | 99.16 |
| ^3A2 | 2 | 0.5154067 | 14.02493 | 113118.686 | 99.03 |
| ^3A2 | 3 | 0.5291190 | 14.39806 | 116128.187 | 99.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8855570476
2 ^1A1 -459.8237522720
3 ^1A1 -459.7793400974
1 ^3A1 -459.9761165345
2 ^3A1 -459.8578041911
3 ^3A1 -459.8373904196
1 ^1B1 -460.0487492117
2 ^1B1 -459.9062800619
3 ^1B1 -459.8596437913
1 ^3B1 -460.0709965922
2 ^3B1 -459.9276212760
3 ^3B1 -459.8685159457
1 ^1B2 -460.0487492117
2 ^1B2 -459.9062800619
3 ^1B2 -459.8596437913
1 ^3B2 -460.0709965922
2 ^3B2 -459.9276212760
3 ^3B2 -459.8685159457
1 ^1A2 -459.8237522929
2 ^1A2 -459.8207923255
3 ^1A2 -459.7823479274
1 ^3A2 -459.8373909248
2 ^3A2 -459.8195469112
3 ^3A2 -459.8058346151
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.3349535716
Total CCSD energy: -460.3529030221
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4461282 | 12.13976 | 97913.814 | 95.49 |
| ^1A1 | 2 | 0.5078149 | 13.81835 | 111452.480 | 96.38 |
| ^1A1 | 3 | 0.5508797 | 14.99020 | 120904.114 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3557149 | 9.67950 | 78070.398 | 99.11 |
| ^3A1 | 2 | 0.4753232 | 12.93420 | 104321.378 | 99.13 |
| ^3A1 | 3 | 0.4950694 | 13.47152 | 108655.174 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2827385 | 7.69371 | 62053.924 | 94.93 |
| ^1B1 | 2 | 0.4260619 | 11.59373 | 93509.771 | 95.49 |
| ^1B1 | 3 | 0.4733104 | 12.87943 | 103879.616 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2616166 | 7.11895 | 57418.203 | 98.75 |
| ^3B1 | 2 | 0.4053862 | 11.03112 | 88971.976 | 98.85 |
| ^3B1 | 3 | 0.4648835 | 12.65012 | 102030.144 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2827385 | 7.69371 | 62053.924 | 94.93 |
| ^1B2 | 2 | 0.4260619 | 11.59373 | 93509.771 | 95.49 |
| ^1B2 | 3 | 0.4733104 | 12.87943 | 103879.616 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2616166 | 7.11895 | 57418.203 | 98.75 |
| ^3B2 | 2 | 0.4053862 | 11.03112 | 88971.976 | 98.85 |
| ^3B2 | 3 | 0.4648835 | 12.65012 | 102030.144 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5078142 | 13.81833 | 111452.329 | 95.77 |
| ^1A2 | 2 | 0.5106329 | 13.89503 | 112070.970 | 95.96 |
| ^1A2 | 3 | 0.5469347 | 14.88285 | 120038.286 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4950677 | 13.47148 | 108654.800 | 98.94 |
| ^3A2 | 2 | 0.5113873 | 13.91556 | 112236.529 | 98.74 |
| ^3A2 | 3 | 0.5252845 | 14.29372 | 115286.630 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9067748577
2 ^1A1 -459.8450881524
3 ^1A1 -459.8020233405
1 ^3A1 -459.9971881135
2 ^3A1 -459.8775798470
3 ^3A1 -459.8578336188
1 ^1B1 -460.0701645399
2 ^1B1 -459.9268411518
3 ^1B1 -459.8795926592
1 ^3B1 -460.0912864380
2 ^3B1 -459.9475168669
3 ^3B1 -459.8880194777
1 ^1B2 -460.0701645399
2 ^1B2 -459.9268411518
3 ^1B2 -459.8795926592
1 ^3B2 -460.0912864380
2 ^3B2 -459.9475168669
3 ^3B2 -459.8880194777
1 ^1A2 -459.8450888405
2 ^1A2 -459.8422701043
3 ^1A2 -459.8059683427
1 ^3A2 -459.8578353230
2 ^3A2 -459.8415157619
3 ^3A2 -459.8276184818
Total SCF energy: -460.1095117127
Total RSTAR energy: -460.3529030221
Total CC3 energy: -460.3629162847
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4438789 | 12.07856 | 97420.159 | 94.60 |
| ^1A1 | 2 | 0.5060910 | 13.77144 | 111074.141 | 95.70 |
| ^1A1 | 3 | 0.5497603 | 14.95974 | 120658.448 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3556685 | 9.67823 | 78060.207 | 98.95 |
| ^3A1 | 2 | 0.4746870 | 12.91689 | 104181.751 | 98.96 |
| ^3A1 | 3 | 0.4938074 | 13.43718 | 108378.197 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2798955 | 7.61634 | 61429.954 | 93.92 |
| ^1B1 | 2 | 0.4239777 | 11.53702 | 93052.354 | 94.56 |
| ^1B1 | 3 | 0.4711200 | 12.81983 | 103398.885 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2598515 | 7.07092 | 57030.816 | 98.50 |
| ^3B1 | 2 | 0.4041316 | 10.99698 | 88696.631 | 98.59 |
| ^3B1 | 3 | 0.4631012 | 12.60163 | 101638.967 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2798955 | 7.61634 | 61429.954 | 93.92 |
| ^1B2 | 2 | 0.4239777 | 11.53702 | 93052.354 | 94.56 |
| ^1B2 | 3 | 0.4711200 | 12.81983 | 103398.885 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2598515 | 7.07092 | 57030.816 | 98.50 |
| ^3B2 | 2 | 0.4041316 | 10.99698 | 88696.631 | 98.59 |
| ^3B2 | 3 | 0.4631012 | 12.60163 | 101638.967 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5060890 | 13.77138 | 111073.703 | 94.95 |
| ^1A2 | 2 | 0.5089004 | 13.84788 | 111690.716 | 95.14 |
| ^1A2 | 3 | 0.5457850 | 14.85157 | 119785.969 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4937856 | 13.43659 | 108373.413 | 98.71 |
| ^3A2 | 2 | 0.5099994 | 13.87779 | 111931.936 | 98.47 |
| ^3A2 | 3 | 0.5247386 | 14.27886 | 115166.816 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9190373750
2 ^1A1 -459.8568252557
3 ^1A1 -459.8131559392
1 ^3A1 -460.0072478087
2 ^3A1 -459.8882292975
3 ^3A1 -459.8691088808
1 ^1B1 -460.0830208171
2 ^1B1 -459.9389385602
3 ^1B1 -459.8917962965
1 ^3B1 -460.1030647634
2 ^3B1 -459.9587846926
3 ^3B1 -459.8998150718
1 ^1B2 -460.0830208171
2 ^1B2 -459.9389385602
3 ^1B2 -459.8917962965
1 ^3B2 -460.1030647634
2 ^3B2 -459.9587846926
3 ^3B2 -459.8998150718
1 ^1A2 -459.8568272498
2 ^1A2 -459.8540159330
3 ^1A2 -459.8171312463
1 ^3A2 -459.8691306760
2 ^3A2 -459.8529168554
3 ^3A2 -459.8381776558
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9139.285 2750.048
Date and time (Linux) : Wed Jan 22 19:24:10 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 32 minutes 23 seconds
Total wall time used in DALTON: 45 minutes 51 seconds
Date and time (Linux) : Wed Jan 22 19:24:10 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink