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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 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.06723189 Isotope 1
1 : 0.00000000 0.00000000 -2.33276811 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 -2.3327681116
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.580048 0.000000 1.000000 0.000000
IC 1.580048 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 319850.47 MHz ( 10.669063 cm-1)
@ Nuclear repulsion energy : 7.083333333333 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 -1.18982601 -3.02423587 -10.08776500
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 2.05 seconds
Total CPU time used in HERMIT: 2.40 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
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
-0.282172 -0.222224 -0.121294 -0.019006
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 -460.017483354 1.56D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003674
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.104545155 3.00D-01 -8.71D-02 5 2 2 0
Virial theorem: -V/T = 1.999086
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.110657347 8.59D-02 -6.11D-03 5 2 2 0
Virial theorem: -V/T = 2.000293
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.111347524 2.40D-02 -6.90D-04 5 2 2 0
Virial theorem: -V/T = 1.999959
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.111447369 5.48D-03 -9.98D-05 5 2 2 0
Virial theorem: -V/T = 1.999996
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.111452907 1.16D-03 -5.54D-06 5 2 2 0
Virial theorem: -V/T = 1.999999
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.111453119 3.19D-04 -2.13D-07 5 2 2 0
Virial theorem: -V/T = 2.000001
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.111453136 8.16D-05 -1.69D-08 5 2 2 0
Virial theorem: -V/T = 2.000001
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.111453137 8.50D-06 -8.76D-10 5 2 2 0
Virial theorem: -V/T = 2.000001
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.111453137 8.54D-07 -6.71D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.111453137054 8.54D-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 -104.84834697 -10.57377108 -8.04098672 -1.11758266 -0.62634450
0.10217838 0.24657084 0.25985844 0.40774530 0.51655982
0.70291788 0.93970195 1.06356634 1.08169336 1.47504822
1.50818809 1.53359047 1.55839706 2.16950853 2.25658345
2.33901696 2.43954967 2.63990111 3.14102468 3.84489685
2 B1 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307
1.14044146 1.40265661 1.55689264 1.76311123 2.06986817
2.31321909 3.00055371 3.90054522 3.97505699 4.29558276
4.35196029 4.55823416 4.96054193 6.10117762 6.18070677
8.16981519 8.70406422
3 B2 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307
1.14044146 1.40265661 1.55689264 1.76311123 2.06986817
2.31321909 3.00055371 3.90054522 3.97505699 4.29558276
4.35196029 4.55823416 4.96054193 6.10117762 6.18070677
8.16981519 8.70406422
4 A2 0.51655982 1.47504822 1.50818809 2.33901696 3.93857444
4.00788305 4.07096790 4.33769413 6.78137833 8.22546606
8.71273776
E(LUMO) : 0.10217838 au (symmetry 1)
- E(HOMO) : -0.47685552 au (symmetry 3)
------------------------------------------
gap : 0.57903391 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.422 0.396
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.111453137054
@ Nuclear repulsion: 7.083333333333
@ Electronic energy: -467.194786470387
@ Final gradient norm: 0.000000854081
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 0.0007 0.0025 -0.3966 0.6836 -0.3769 -0.1433
2 H :s -0.0001 -0.0002 -0.0009 0.0184 -0.0272 -0.0957 0.3067
3 H :s -0.0001 -0.0001 -0.0028 0.1303 -0.1150 0.2498 -1.7606
4 H :s -0.0000 -0.0004 -0.0007 0.1068 -0.1481 -2.3824 0.8446
5 H :pz 0.0001 0.0002 0.0003 -0.0039 0.0051 -0.0532 -0.0069
6 H :pz -0.0005 -0.0007 -0.0009 -0.0131 0.0102 0.2116 0.0833
7 H :pz -0.0001 0.0001 -0.0008 -0.0106 0.0115 -0.3005 0.1303
10 H :dzz 0.0000 0.0000 0.0001 -0.0017 0.0016 -0.0025 0.0117
11 H :dxx -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167
12 H :dyy -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167
13 H :dzz -0.0001 -0.0000 -0.0003 -0.0038 0.0018 -0.0656 0.1805
14 H :fxxz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017
15 H :fyyz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017
16 H :fzzz 0.0000 0.0001 0.0001 -0.0002 0.0008 -0.0247 0.0046
17 Cl :s -1.0002 0.0001 0.0000 0.0000 -0.0002 0.0003 -0.0025
18 Cl :s -0.0023 1.0040 -0.0016 0.0048 -0.0091 0.0131 -0.0395
19 Cl :s -0.0060 0.0126 0.0079 -0.9221 -0.3068 0.2761 0.0409
20 Cl :s -0.0012 -0.0095 0.0007 -0.0225 0.0312 -0.1957 0.8392
21 Cl :s 0.0037 0.0170 -0.0000 0.0432 -0.0180 -0.5790 -0.6083
22 Cl :s 0.0015 -0.0010 -0.0018 0.0428 -0.1923 3.1633 -1.7589
23 Cl :pz 0.0029 0.0047 -0.9889 -0.0084 0.0161 0.1494 0.3722
24 Cl :pz 0.0097 0.0264 0.0355 0.0857 -0.7447 0.1911 1.2861
25 Cl :pz -0.0057 -0.0173 -0.0224 0.0038 -0.0130 -0.6612 -2.1843
26 Cl :pz -0.0058 -0.0153 -0.0250 -0.0124 0.0222 0.8541 4.6404
27 Cl :pz -0.0022 -0.0061 -0.0075 -0.0177 0.0641 -1.2670 -1.8823
28 Cl :dxx 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548
29 Cl :dyy 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548
30 Cl :dzz 0.0006 -0.0006 0.0008 -0.0088 0.0266 -0.0235 -0.0400
31 Cl :dxx 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825
32 Cl :dyy 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825
33 Cl :dzz -0.0001 -0.0040 -0.0044 0.0017 -0.0150 0.0108 0.1513
34 Cl :dxx 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726
35 Cl :dyy 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726
36 Cl :dzz 0.0001 -0.0011 0.0003 -0.0087 0.0387 -0.1395 0.2682
37 Cl :fxxz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260
38 Cl :fyyz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260
40 Cl :fxxz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819
41 Cl :fyyz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819
42 Cl :fzzz 0.0001 0.0003 0.0009 0.0017 -0.0039 -0.1620 -0.5470
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124
44 Cl :g500 0.0000 -0.0013 -0.0002 0.0009 -0.0041 0.0032 0.0247
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124
48 Cl :g500 0.0000 0.0000 0.0004 -0.0018 0.0049 -0.0048 -0.0150
Orbital 8 9 10 11 12 13 14
1 H :s 0.1605 0.2756 0.0000 -0.5308 0.2988 -1.2042 -1.7480
2 H :s -0.0804 -0.0795 -0.0000 -0.2723 0.1509 -0.8278 -1.4180
3 H :s -0.0245 -0.6697 -0.0000 2.6181 3.7919 -7.1247 6.7778
4 H :s 0.6462 -3.6766 -0.0000 -0.3955 -0.5408 -2.4524 0.8868
5 H :pz -0.0578 -0.1660 0.0000 -0.4996 -0.0421 -0.0481 0.4692
6 H :pz 0.1963 0.5902 -0.0000 1.7678 0.2220 -0.1033 -1.9153
7 H :pz -0.4363 -1.0527 -0.0000 -1.2120 1.8929 -5.5612 2.2136
8 H :dxx -0.0027 -0.0053 0.0000 -0.0075 0.0040 -0.0164 -0.0134
9 H :dyy -0.0027 -0.0053 -0.0000 -0.0075 0.0040 -0.0164 -0.0134
10 H :dzz -0.0026 0.0058 -0.0000 -0.0151 -0.0004 0.0055 -0.0447
11 H :dxx -0.0353 -0.0216 -0.0023 -0.1204 0.0152 -0.1230 -0.4841
12 H :dyy -0.0353 -0.0216 0.0023 -0.1204 0.0152 -0.1230 -0.4841
13 H :dzz -0.0497 -0.0439 -0.0000 -0.2144 0.1697 -0.6614 -0.5068
14 H :fxxz -0.0212 -0.0655 0.0005 -0.1791 -0.0137 -0.0295 0.1743
15 H :fyyz -0.0212 -0.0655 -0.0005 -0.1791 -0.0137 -0.0295 0.1743
16 H :fzzz -0.0223 -0.0621 0.0000 -0.1971 -0.0051 -0.0565 0.1628
17 Cl :s -0.0125 0.0067 0.0000 -0.0037 0.0280 0.0135 -0.0049
18 Cl :s -0.2132 0.1124 0.0000 -0.0667 0.5331 0.2719 -0.0933
19 Cl :s -0.3753 0.0349 0.0000 -0.2330 1.9916 1.1147 -0.3188
20 Cl :s 4.1999 -2.9734 -0.0000 1.8279 -10.2523 -7.2898 2.6163
21 Cl :s -1.4210 -0.2651 0.0000 -0.9189 9.5279 10.3885 -3.6465
22 Cl :s -11.8460 13.5428 0.0000 -4.1580 14.2885 14.5405 -5.3059
23 Cl :pz 0.1625 0.6817 -0.0000 -0.2453 -0.2201 -0.1163 -0.9693
24 Cl :pz 0.9145 2.8718 -0.0000 -0.7729 -0.3626 -0.8278 -3.0393
25 Cl :pz -0.9320 -3.2192 0.0000 1.7131 2.0749 0.4991 6.0286
26 Cl :pz 1.6809 5.2342 -0.0000 -4.0135 -3.0241 -5.9286 -11.1689
27 Cl :pz -0.2323 -3.9184 0.0000 1.3971 0.7372 -2.1143 2.6842
28 Cl :dxx 0.1022 -0.0779 -0.0681 0.0924 -0.2814 -0.1360 0.0891
29 Cl :dyy 0.1022 -0.0779 0.0681 0.0924 -0.2814 -0.1360 0.0891
30 Cl :dzz 0.1557 -0.0645 0.0000 -0.0832 -0.2443 -0.1316 -0.0067
31 Cl :dxx 0.5729 -0.4171 -0.0525 0.2239 -1.3603 -1.0466 0.2842
32 Cl :dyy 0.5729 -0.4171 0.0525 0.2239 -1.3603 -1.0466 0.2842
33 Cl :dzz 0.5422 -0.3839 -0.0000 0.3853 -1.4768 -0.8595 0.5226
34 Cl :dxx 1.9478 -1.8871 -0.4868 1.0608 -3.4245 -2.6930 0.7238
35 Cl :dyy 1.9478 -1.8871 0.4868 1.0608 -3.4245 -2.6930 0.7238
36 Cl :dzz 2.2254 -1.2394 0.0000 0.1396 -4.7251 0.5114 0.6299
37 Cl :fxxz -0.0092 -0.0219 -0.0004 0.0225 0.0315 0.0003 0.0557
38 Cl :fyyz -0.0092 -0.0219 0.0004 0.0225 0.0315 0.0003 0.0557
39 Cl :fzzz -0.0090 -0.0095 -0.0000 -0.0047 0.0273 -0.0195 0.0348
40 Cl :fxxz -0.2343 -0.7068 0.0068 0.4560 0.5859 0.2433 1.5903
41 Cl :fyyz -0.2343 -0.7068 -0.0068 0.4560 0.5859 0.2433 1.5903
42 Cl :fzzz -0.2726 -0.7898 0.0000 0.4837 0.7751 -0.2266 1.5988
43 Cl :g500 0.0303 -0.0183 0.0084 0.0146 -0.0800 -0.0358 0.0302
44 Cl :g500 0.0605 -0.0366 -0.0000 0.0292 -0.1600 -0.0717 0.0604
45 Cl :g500 0.0655 -0.0486 0.0068 0.0182 -0.1372 -0.0988 0.0153
46 Cl :g500 0.0303 -0.0183 -0.0084 0.0146 -0.0800 -0.0358 0.0302
47 Cl :g500 0.0655 -0.0486 -0.0068 0.0182 -0.1372 -0.0988 0.0153
48 Cl :g500 0.0395 -0.0255 0.0000 0.0084 -0.0747 -0.0061 0.0065
Orbital 15
11 H :dxx -0.0141
12 H :dyy 0.0141
28 Cl :dxx -0.4612
29 Cl :dyy 0.4612
31 Cl :dxx 0.8056
32 Cl :dyy -0.8056
34 Cl :dxx 0.5143
35 Cl :dyy -0.5143
40 Cl :fxxz 0.0224
41 Cl :fyyz -0.0224
43 Cl :g500 -0.1497
45 Cl :g500 -0.1503
46 Cl :g500 0.1497
47 Cl :g500 0.1503
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276
2 H :px 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578
3 H :px 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086
4 H :dxz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182
5 H :dxz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059
6 H :fxxx 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
7 H :fxyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
8 H :fxzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884
9 Cl :px 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315
10 Cl :px -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760
11 Cl :px 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267
12 Cl :px 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272
13 Cl :px 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128
14 Cl :dxz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372
15 Cl :dxz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936
16 Cl :dxz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263
17 Cl :fxxx 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
18 Cl :fxyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
19 Cl :fxzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093
20 Cl :fxxx 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
21 Cl :fxyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
22 Cl :fxzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924
23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.5189 2.1963 -0.3472 -0.3466
2 H :px 0.0000 1.9926 -8.4032 1.3437 1.4529
3 H :px -0.0000 -1.7946 1.5099 -0.3718 1.6207
4 H :dxz -0.0000 0.0192 -0.0265 0.0027 -0.1701
5 H :dxz 0.0000 -0.3154 0.1118 -0.0292 2.0255
6 H :fxxx -0.0005 -0.1952 0.8310 -0.1283 -0.1233
7 H :fxyy 0.0016 -0.1952 0.8310 -0.1283 -0.1233
8 H :fxzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940
9 Cl :px -0.0000 0.2498 0.2510 0.9828 0.1688
10 Cl :px -0.0000 0.7573 1.0121 4.5790 0.5279
11 Cl :px 0.0000 -0.9299 -1.8034 -11.3622 -1.0171
12 Cl :px 0.0000 1.2895 4.0450 30.8458 1.1460
13 Cl :px 0.0000 0.0818 -0.7203 -2.6534 -0.3696
14 Cl :dxz -0.0000 0.4434 -0.2959 0.0686 0.4457
15 Cl :dxz 0.0000 -0.6622 0.4331 -0.1138 -0.6919
16 Cl :dxz -0.0000 -1.3943 0.0985 -0.1106 1.2370
17 Cl :fxxx 0.0217 0.0141 -0.0098 -0.1860 -0.0242
18 Cl :fxyy -0.0650 0.0141 -0.0098 -0.1860 -0.0242
19 Cl :fxzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727
20 Cl :fxxx -0.2167 -0.3189 -0.6620 -4.1927 -0.1437
21 Cl :fxyy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437
22 Cl :fxzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211
23 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166
24 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166
25 Cl :g500 -0.0000 0.1083 -0.0739 0.0152 0.1604
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276
2 H :py 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578
3 H :py 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086
4 H :dyz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182
5 H :dyz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059
6 H :fxxy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
7 H :fyyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774
8 H :fyzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884
9 Cl :py 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315
10 Cl :py -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760
11 Cl :py 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267
12 Cl :py 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272
13 Cl :py 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128
14 Cl :dyz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372
15 Cl :dyz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936
16 Cl :dyz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263
17 Cl :fxxy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
18 Cl :fyyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006
19 Cl :fyzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093
20 Cl :fxxy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
21 Cl :fyyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221
22 Cl :fyzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924
23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461
25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.5189 2.1963 -0.3472 -0.3466
2 H :py 0.0000 1.9926 -8.4032 1.3437 1.4529
3 H :py -0.0000 -1.7946 1.5099 -0.3718 1.6207
4 H :dyz 0.0000 0.0192 -0.0265 0.0027 -0.1701
5 H :dyz 0.0000 -0.3154 0.1118 -0.0292 2.0255
6 H :fxxy 0.0016 -0.1952 0.8310 -0.1283 -0.1233
7 H :fyyy -0.0005 -0.1952 0.8310 -0.1283 -0.1233
8 H :fyzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940
9 Cl :py -0.0000 0.2498 0.2510 0.9828 0.1688
10 Cl :py -0.0000 0.7573 1.0121 4.5790 0.5279
11 Cl :py 0.0000 -0.9299 -1.8034 -11.3622 -1.0171
12 Cl :py 0.0000 1.2895 4.0450 30.8458 1.1460
13 Cl :py 0.0000 0.0818 -0.7203 -2.6534 -0.3696
14 Cl :dyz -0.0000 0.4434 -0.2959 0.0686 0.4457
15 Cl :dyz 0.0000 -0.6622 0.4331 -0.1138 -0.6919
16 Cl :dyz 0.0000 -1.3943 0.0985 -0.1106 1.2370
17 Cl :fxxy -0.0650 0.0141 -0.0098 -0.1860 -0.0242
18 Cl :fyyy 0.0217 0.0141 -0.0098 -0.1860 -0.0242
19 Cl :fyzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727
20 Cl :fxxy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437
21 Cl :fyyy -0.2167 -0.3189 -0.6620 -4.1927 -0.1437
22 Cl :fyzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211
23 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166
24 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166
25 Cl :g500 0.0000 0.1083 -0.0739 0.0152 0.1604
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0001 0.0026 0.0325 -0.1422 -0.0000 0.0137 0.0539
2 H :dxy 0.0045 -0.0281 -0.2055 1.1787 0.0000 -0.0400 -0.3315
3 H :fxyz -0.0010 -0.0028 0.0202 -0.0031 0.0000 0.0342 0.1436
4 Cl :dxy 0.1362 -0.9225 0.0544 -0.0215 0.0000 -0.3843 0.0005
5 Cl :dxy 0.1051 1.6113 -0.0770 0.0370 -0.0000 -2.4565 0.2810
6 Cl :dxy 0.9736 1.0286 0.0058 -0.2831 0.0000 -0.6021 0.1313
7 Cl :fxyz 0.0009 0.0007 -0.0952 -0.0432 0.0000 -0.0507 -0.5390
8 Cl :fxyz -0.0135 0.0448 0.9647 0.6490 -0.0000 0.0195 0.1832
9 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 -0.2887 0.4205 -0.1407
10 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 0.2887 0.4205 -0.1407
11 Cl :g500 -0.0136 -0.3006 0.0141 0.0323 0.0000 0.4571 0.5217
Orbital 8 9 10
1 H :dxy 0.0096 0.1226 -1.2437
2 H :dxy -0.3312 0.2677 0.7644
3 H :fxyz -0.0231 1.0935 0.1958
4 Cl :dxy 0.0072 0.0138 -0.3291
5 Cl :dxy -0.0852 0.1800 1.1441
6 Cl :dxy 0.0686 -0.0142 -0.1395
7 Cl :fxyz 1.1450 0.1556 -0.0456
8 Cl :fxyz -0.7745 0.2320 0.2142
9 Cl :g500 -0.0446 0.0118 -0.1055
10 Cl :g500 -0.0446 0.0118 -0.1055
11 Cl :g500 0.3480 -0.3924 -0.1901
Total CPU time used in SIRIUS : 1.50 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 -104.8483
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5738
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0410
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0392
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0392
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 : -460.3356835176237496
Iter. 1: Coupled cluster CC2 energy : -460.3356549253811636
Iter. 2: Coupled cluster CC2 energy : -460.3362745126446498
Iter. 3: Coupled cluster CC2 energy : -460.3363454270906914
Iter. 4: Coupled cluster CC2 energy : -460.3363385407134842
Iter. 5: Coupled cluster CC2 energy : -460.3363380069095570
Iter. 6: Coupled cluster CC2 energy : -460.3363381972934576
Iter. 7: Coupled cluster CC2 energy : -460.3363381438683746
Iter. 8: Coupled cluster CC2 energy : -460.3363381430779668
CC2 energy converged to within 0.10D-07 is -460.336338143078
Final 2-norm of the CC vector function: 9.70201527D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1114531371
Total MP2 energy: -460.3356835176
Total CC2 energy: -460.3363381431
+--------------------------------------------+
! 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.110
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4651324969 12.6568990824
2 0.5131589024 13.9637640550
3 0.5571731014 15.1614513348
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.871205646153328
@@ 1 2 -459.823179240640854
@@ 1 3 -459.779165041635167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8540 %
Double Excitation Contribution : 3.1460 %
||T1||/||T2|| : 5.5486
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 | | 0.909936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.037407 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.041468 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.038278 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.036810 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.038278 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.036810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4454 %
Double Excitation Contribution : 2.5546 %
||T1||/||T2|| : 6.1762
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 | | -0.688999 |
| 3 3 | 1 1 | 110 | | 0.688999 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047631 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3407 %
Double Excitation Contribution : 2.6593 %
||T1||/||T2|| : 6.0501
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 | | -0.686048 |
| 3 3 | 2 1 | 111 | | 0.686048 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.011888 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.010446 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.011062 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.015096 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.015491 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.009035 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008764 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.014967 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011150 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.006944 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.015318 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.012774 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009310 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.008081 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.011888 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.010446 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.011062 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.015096 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.015491 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.009035 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008764 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.014967 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011150 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.006944 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.015318 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.012774 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009310 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.008081 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.008083 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.027583 |
| 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.008421 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.012990 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011542 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020671 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.016941 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.011275 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.017295 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.007394 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.009235 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019097 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019097 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009689 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009689 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.008083 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.027583 |
| 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.008421 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.012990 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011542 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020671 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.016941 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.011275 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.017295 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.007394 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.009235 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008711 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.025737 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.006603 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.009945 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.008612 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.011804 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.007071 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.016852 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009833 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.009992 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.007141 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.008150 |
| 1 2 2 1 | 9 2 1 2 | 55 25 | 10288 | 0.007063 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.027916 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012435 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.009159 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.015846 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.008565 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.007835 |
| 1 1 2 2 | 9 3 1 1 | 55 49 | 10312 | 0.006865 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.006602 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.010871 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.017357 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.017849 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008711 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.025737 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.006603 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.009945 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.027916 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012435 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.009159 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.015846 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.008612 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.011804 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.007071 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.016852 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009833 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.009992 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.007141 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.008150 |
| 1 3 3 1 | 9 2 1 2 | 66 25 | 15998 | -0.007063 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.017849 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.008565 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.007835 |
| 1 1 3 3 | 9 3 1 1 | 66 60 | 16033 | -0.006865 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.006602 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.010871 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.017357 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014761 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007840 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.009070 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014761 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007840 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.009070 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.012225 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.008729 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.008729 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.012225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006523
--------------------------
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.110
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3856803548 10.4948963160
2 0.4792700094 13.0416003673
3 0.4997561672 13.5990570781
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.950657788303545
@@ 1 2 -459.857068133632538
@@ 1 3 -459.836581975836111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1933 % / 0.4882 %
||T1||/||T2|| : 12.0720
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 | | 0.828607 |
| 1 1 | 2 2 | 45 | | 0.329671 |
| 1 1 | 3 2 | 46 | | -0.275263 |
| 1 1 | 4 2 | 47 | | -0.315803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004723 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.011995 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006440 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.013656 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.012922 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009734 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.006897 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007437 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007111 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004128 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.004896 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.004355 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.004010 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.003927 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.003473 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004581 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004759 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.005031 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.004620 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004445 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005069 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.006831 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006676 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.004160 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.003434 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.008523 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.004206 |
| 1 1 1 1 | 4 2 2 2 | 47 45 | (-) 1126 | 0.003317 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.004511 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003783 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.005168 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.007812 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.003513 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.005459 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009476 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.015713 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (+) 3917 | -0.003515 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.005369 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004066 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.006809 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | 0.003573 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.005964 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004507 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.005202 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012675 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.013805 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.004947 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.003764 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006259 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.006654 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.003731 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004625 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003840 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003697 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005267 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008410 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006634 |
| 2 1 2 1 | 1 8 1 2 | 87 51 | (-) 3792 | 0.003350 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003458 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003850 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009476 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.015713 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (+) 6217 | -0.003515 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.005369 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004066 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.006809 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | 0.003573 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.005964 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004507 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.005202 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012675 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.013805 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.004947 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.003764 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006259 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.006654 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.003731 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004625 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003840 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003697 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005267 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008410 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006634 |
| 3 1 3 1 | 1 8 1 2 | 110 51 | (-) 6046 | 0.003350 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003458 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003850 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004197 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.005842 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.003417 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.003717 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004203 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.003696 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006038 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004203 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005267 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006038 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.005717 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.005717 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004197 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004203 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005267 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006038 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.005842 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.003417 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.003717 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004203 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.003696 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006038 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.005717 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3365 %
Double Excitation Contribution (+/-): 0.2625 % / 0.4010 %
||T1||/||T2|| : 12.2359
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 | | 0.670010 |
| 3 3 | 1 1 | 110 | | 0.670010 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.2143 % / 0.6103 %
||T1||/||T2|| : 10.9666
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 | | 0.682080 |
| 3 3 | 1 1 | 110 | | -0.682080 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018162
*******************************************************************************
--------------------------
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 0.3020708217 8.2197651880
2 0.4294799241 11.6867432246
3 0.4770681462 12.9816846217
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.034267321375012
@@ 2 2 -459.906858218997172
@@ 2 3 -459.859269996835565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6429 %
Double Excitation Contribution : 3.3571 %
||T1||/||T2|| : 5.3654
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 | | 0.916096 |
| 1 2 | 2 1 | 48 | | 0.216955 |
| 1 2 | 4 1 | 50 | | -0.231129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.047891 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.038286 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.037486 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.053677 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.043414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7146 %
Double Excitation Contribution : 3.2854 %
||T1||/||T2|| : 5.4256
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 | | 0.270441 |
| 1 2 | 2 1 | 48 | | -0.634803 |
| 1 2 | 3 1 | 49 | | 0.678379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.049082 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.036742 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.042349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7708 %
Double Excitation Contribution : 3.2292 %
||T1||/||T2|| : 5.4742
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 | | 0.702059 |
| 1 2 | 3 1 | 49 | | 0.677718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041514 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.055104 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.038159 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.048570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035940
*******************************************************************************
--------------------------
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 0.2800811700 7.6213963258
2 0.4066665860 11.0659607157
3 0.4683333124 12.7439977031
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.056256973117740
@@ 2 2 -459.929671557125687
@@ 2 3 -459.868004830637801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.2256 % / 0.6887 %
||T1||/||T2|| : 10.4104
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 | | 0.889828 |
| 1 2 | 2 1 | 48 | | 0.285158 |
| 1 2 | 4 1 | 50 | | -0.272013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.020436 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025649 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.2500 % / 0.6550 %
||T1||/||T2|| : 10.4641
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 | | 0.340347 |
| 1 2 | 2 1 | 48 | | -0.576582 |
| 1 2 | 3 1 | 49 | | 0.710578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004265 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.005328 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011756 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011615 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008598 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004601 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.009400 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006365 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.005960 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007983 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012928 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.005775 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.007343 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004874 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006733 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.009872 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004398 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007578 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004596 |
| 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.003995 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.013514 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.005621 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.007332 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007441 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.015352 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009074 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008779 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006625 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.006479 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005344 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009513 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006383 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.011849 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004148 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.004758 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007347 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004783 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004537 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005555 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004314 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.005050 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.004023 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004389 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004429 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005476 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.004061 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005008 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004451 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007693 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005332 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.009292 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.005923 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004017 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.004978 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004724 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.003953 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016243 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006311 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007547 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.013087 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.015724 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005781 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006486 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006776 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006734 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010665 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.011141 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004469 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.011721 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010575 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005309 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.005355 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.015916 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.006079 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012508 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.004461 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005470 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.006309 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005641 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004657 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005940 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008110 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (+) 6469 | -0.003873 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005345 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004987 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006436 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004108 |
| 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | 0.004273 |
| 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | 0.004091 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006002 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.004977 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005420 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004933 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.005702 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013329 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006521 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006163 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007347 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006059 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.006479 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005344 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009513 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006383 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.011849 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004933 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005702 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.004758 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006720 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.003950 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007434 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.005262 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004148 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004596 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.006377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.003805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0032 %
Double Excitation Contribution (+/-): 0.2728 % / 0.7240 %
||T1||/||T2|| : 9.9659
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 | | 0.734865 |
| 1 2 | 3 1 | 49 | | 0.649600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.021303 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.026405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019968
*******************************************************************************
--------------------------
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 0.3020708217 8.2197651880
2 0.4294799241 11.6867432246
3 0.4770681462 12.9816846217
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.034267321375012
@@ 3 2 -459.906858218997172
@@ 3 3 -459.859269996835565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6429 %
Double Excitation Contribution : 3.3571 %
||T1||/||T2|| : 5.3654
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 | | 0.916096 |
| 1 3 | 2 1 | 59 | | 0.216955 |
| 1 3 | 4 1 | 61 | | -0.231129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.043414 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.053677 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.047891 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.038286 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.037486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7146 %
Double Excitation Contribution : 3.2854 %
||T1||/||T2|| : 5.4256
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 | | 0.270441 |
| 1 3 | 2 1 | 59 | | -0.634803 |
| 1 3 | 3 1 | 60 | | 0.678379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.036742 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.042349 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.049082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7708 %
Double Excitation Contribution : 3.2292 %
||T1||/||T2|| : 5.4742
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 | | 0.702059 |
| 1 3 | 3 1 | 60 | | 0.677718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041514 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.048570 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.038159 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.055104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035940
*******************************************************************************
--------------------------
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 0.2800811700 7.6213963258
2 0.4066665860 11.0659607157
3 0.4683333124 12.7439977031
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.056256973117740
@@ 3 2 -459.929671557125687
@@ 3 3 -459.868004830637801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.2256 % / 0.6887 %
||T1||/||T2|| : 10.4104
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 | | 0.889828 |
| 1 3 | 2 1 | 59 | | 0.285158 |
| 1 3 | 4 1 | 61 | | -0.272013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019754 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025649 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.020436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.2500 % / 0.6550 %
||T1||/||T2|| : 10.4641
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 | | 0.340347 |
| 1 3 | 2 1 | 59 | | -0.576582 |
| 1 3 | 3 1 | 60 | | 0.710578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004265 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004758 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004933 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005702 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004724 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.003953 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.015724 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006486 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006734 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016243 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006311 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007547 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004469 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.011721 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010575 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005309 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.005355 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012928 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.007343 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006733 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.015916 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.006079 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012508 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.004461 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005470 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.006309 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005641 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004657 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.007332 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (+) 7921 | -0.003873 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004987 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006436 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004108 |
| 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | 0.004273 |
| 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | 0.004091 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.005328 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.009400 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.006479 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005344 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009513 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006383 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.011849 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004148 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.004061 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005008 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004451 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007693 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005332 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.009292 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.005923 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004017 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.004978 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.006479 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005344 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009513 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006383 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.011849 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006059 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011756 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011615 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008598 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004601 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006365 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.005960 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010665 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.011141 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013329 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006521 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006163 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.009872 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004398 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007578 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004596 |
| 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.003995 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.015352 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008110 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.013514 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.005621 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009074 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008779 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006625 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.004758 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005345 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004783 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004537 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004314 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.005050 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.004023 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006002 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.004977 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005420 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004933 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.005702 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005476 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004389 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004148 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004596 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007347 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006776 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004874 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005940 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.006377 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006720 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005781 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.005775 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004429 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.013087 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007983 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007441 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.003950 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007347 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007434 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005555 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.005262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.003805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0032 %
Double Excitation Contribution (+/-): 0.2728 % / 0.7240 %
||T1||/||T2|| : 9.9659
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 | | 0.734865 |
| 1 3 | 3 1 | 60 | | 0.649600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.021303 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.026405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019968
*******************************************************************************
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 46
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 0.5131589007 13.9637640083
2 0.5162774104 14.0486229720
3 0.5539524867 15.0738139490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.823179242354570
@@ 4 2 -459.820060732727825
@@ 4 3 -459.782385656403676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9402 %
Double Excitation Contribution : 3.0598 %
||T1||/||T2|| : 5.6287
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 | | 0.687218 |
| 3 2 | 1 1 | 23 | | 0.687204 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044419 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050594 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044419 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0958 %
Double Excitation Contribution : 2.9042 %
||T1||/||T2|| : 5.7821
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 | | 0.683766 |
| 3 2 | 1 1 | 23 | | -0.683763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041799 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041799 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041799 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3009 %
Double Excitation Contribution : 2.6991 %
||T1||/||T2|| : 6.0041
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 | | -0.681195 |
| 3 2 | 2 1 | 24 | | 0.681186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007995 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007995 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010394 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009118 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010395 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009118 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.008375 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011846 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.006848 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027893 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.009852 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012445 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.007168 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.009171 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | -0.006951 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015693 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027893 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012445 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.009171 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015693 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027893 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.009171 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012445 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015693 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.008374 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011846 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.007167 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.006848 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027893 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.009170 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.009853 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | 0.006951 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012445 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015693 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.009115 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.007787 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.006740 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010780 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.009116 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.007787 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.009116 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.007787 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.006741 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010780 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007307 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.006740 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010780 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007307 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007307 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007307 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.009116 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.007787 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.006741 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010780 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014650 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007796 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008538 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.014408 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.014551 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008147 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.018342 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009806 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011631 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.015023 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.008814 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010799 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012392 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | -0.007096 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014118 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008871 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009346 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.007539 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.006708 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012150 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.006954 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014651 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007795 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008991 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.011606 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.014774 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009175 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.007886 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008991 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012150 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008991 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008538 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.010296 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.010784 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014650 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007795 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.027467 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009806 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.008267 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013589 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012150 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009275 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007805 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012150 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010350 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.011606 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.010296 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009176 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.007886 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008991 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010350 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008537 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.010784 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014651 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007795 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.018342 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009806 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011631 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012150 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | 0.007096 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014118 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009347 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.007539 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.006708 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012150 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008536 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.014409 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.014550 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.014773 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.027468 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009806 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.008267 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013590 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012150 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008147 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.015022 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.008814 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010799 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012393 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009276 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008871 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007805 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012150 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.006954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197282
Printed all double excitations greater than 0.006572
*******************************************************************************
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 46
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 0.4997557529 13.5990458029
2 0.5174867177 14.0815298989
3 0.5299533369 14.4207638630
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.836582390191211
@@ 4 2 -459.818851425378000
@@ 4 3 -459.806384806206381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.2143 % / 0.6103 %
||T1||/||T2|| : 10.9665
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 | | 0.682080 |
| 3 2 | 1 1 | 23 | | 0.682078 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019271 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.2250 % / 0.7270 %
||T1||/||T2|| : 10.2004
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 | | -0.691523 |
| 3 2 | 1 1 | 23 | | 0.691530 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024296 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3033 %
Double Excitation Contribution (+/-): 0.1718 % / 0.5249 %
||T1||/||T2|| : 11.9385
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 | | 0.676162 |
| 3 2 | 2 1 | 24 | | 0.676152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003808 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.003504 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003808 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005056 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004409 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.003504 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005056 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004409 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003975 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008091 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004788 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.003765 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004579 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005514 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012921 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.006015 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004027 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007104 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005514 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012921 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004027 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.006016 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007104 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003975 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008091 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.003765 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004579 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004788 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004796 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004618 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.004956 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.003920 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.003427 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004480 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.004956 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004516 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.003920 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.003428 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.003459 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.005306 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003596 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.003459 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.005914 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.005306 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004037 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003596 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003418 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003418 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004618 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004796 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004279 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.008066 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006599 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004178 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006530 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006893 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008845 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.003995 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.003965 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.004105 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005617 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004051 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006930 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004102 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004314 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004935 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003631 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005730 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | 0.003546 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005328 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004043 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004448 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004477 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003420 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006955 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005527 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007190 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006905 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003853 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004470 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003901 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.003819 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004406 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.005981 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004755 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004978 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005130 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006235 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007188 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003846 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.013167 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | -0.003839 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.006112 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004247 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004171 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.003764 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005527 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004978 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003853 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004471 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003901 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.003819 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004406 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.003765 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004280 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005130 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006236 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007188 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003846 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006955 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008845 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.003995 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005618 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.005981 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | 0.003546 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.003965 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005328 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.004105 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004477 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004756 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.008066 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006599 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004178 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006530 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006893 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007190 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006905 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.013167 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | -0.003839 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.006112 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004247 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004051 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006930 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004102 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004314 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004935 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003631 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005730 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004172 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004043 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004448 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.003339
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 : -460.3363381430779668
Iter. 1: Coupled cluster CCSD energy : -460.3495928958782883
Iter. 2: Coupled cluster CCSD energy : -460.3541520329537207
Iter. 3: Coupled cluster CCSD energy : -460.3541941217437170
Iter. 4: Coupled cluster CCSD energy : -460.3541868210976986
Iter. 5: Coupled cluster CCSD energy : -460.3541889589205311
Iter. 6: Coupled cluster CCSD energy : -460.3541884898600642
Iter. 7: Coupled cluster CCSD energy : -460.3541888262154202
Iter. 8: Coupled cluster CCSD energy : -460.3541888478211490
Iter. 9: Coupled cluster CCSD energy : -460.3541888238973456
Iter. 10: Coupled cluster CCSD energy : -460.3541888132041322
Iter. 11: Coupled cluster CCSD energy : -460.3541888117941312
CCSD energy converged to within 0.10D-07 is -460.354188811794
Final 2-norm of the CC vector function: 7.00064782D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.3363381431
Total CCSD energy: -460.3541888118
+--------------------------------------------+
! 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 0.4616607775 12.5624287916
2 0.5097918134 13.8721409022
3 0.5523781635 15.0309744374
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.892528034278939
@@ 1 2 -459.844396998367984
@@ 1 3 -459.801810648249727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5088 %
Double Excitation Contribution : 4.4912 %
||T1||/||T2|| : 4.6115
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 | | 0.898152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.044278 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052353 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.044641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4567 %
Double Excitation Contribution : 3.5433 %
||T1||/||T2|| : 5.2175
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 | | -0.684336 |
| 3 3 | 1 1 | 110 | | 0.684336 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053392 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196425
Printed all double excitations greater than 0.037648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1702 %
Double Excitation Contribution : 3.8298 %
||T1||/||T2|| : 5.0111
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 | | -0.680795 |
| 3 3 | 2 1 | 111 | | 0.680795 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.015442 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013163 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.014120 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.016538 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.016356 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.010153 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009085 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.014873 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.010897 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.016969 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014045 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.007969 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009792 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.010349 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.015442 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013163 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.014120 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.016538 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.016356 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.010153 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009085 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.014873 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.010897 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.016969 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014045 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.007969 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009792 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.010349 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.009778 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.033206 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013312 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011086 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.022027 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.019851 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.013743 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021117 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008636 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.009941 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020698 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020698 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009920 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009920 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.009778 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.033206 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013312 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011086 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.022027 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.019851 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.013743 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021117 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008636 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.009941 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009024 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.031468 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.009323 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013035 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.008951 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | -0.007839 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009535 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.012511 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.014847 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.010568 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018911 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.012815 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.012773 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009214 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032712 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016387 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.010835 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019162 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.011758 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.013565 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.010096 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.009537 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.009047 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.011764 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021111 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021170 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009024 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.031468 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.009323 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013035 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.008951 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | 0.007839 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009535 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032712 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016387 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.010835 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019162 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.012511 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014847 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.010568 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018911 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.012815 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.012773 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009214 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021170 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.011758 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.013565 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.010096 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.009537 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.009047 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.011764 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021111 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.020989 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012073 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.008338 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.012795 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.020989 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012073 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.008338 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.012795 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016684 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008826 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008826 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012108 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012108 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.007828
--------------------------
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 0.3822558211 10.4017100138
2 0.4775623646 12.9951329870
3 0.4973254530 13.5329139781
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.971932990716596
@@ 1 2 -459.876626447207570
@@ 1 3 -459.856863358827241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.1996 % / 0.7394 %
||T1||/||T2|| : 10.2713
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 | | 0.825022 |
| 1 1 | 2 2 | 45 | | 0.331671 |
| 1 1 | 3 2 | 46 | | -0.277092 |
| 1 1 | 4 2 | 47 | | -0.318932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004770 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.013182 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005765 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.015846 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.015712 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009036 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.009116 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009196 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004354 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006919 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004784 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004555 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.006540 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006300 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004418 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.004790 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.003885 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.005645 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004321 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005180 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.006628 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007410 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005576 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004904 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005592 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008025 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006398 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006275 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010108 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005526 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005909 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004632 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006182 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009617 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004263 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006417 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.008482 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.017074 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006821 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004447 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008673 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007496 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005536 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006663 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013329 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.014740 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.008034 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.003947 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006210 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.006963 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004203 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004693 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005396 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005658 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008434 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006891 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.004017 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.008482 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.017074 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006821 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004447 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008673 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007496 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005536 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006663 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013329 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.014740 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.008034 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.003947 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006210 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.006963 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004203 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004693 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005396 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005658 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008434 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006891 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.004017 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004745 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008193 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005386 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005219 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004193 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004016 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004634 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006048 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006837 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004526 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004634 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005658 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006837 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.008232 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004582 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005063 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.008232 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005063 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004745 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004634 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005658 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006837 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008193 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005386 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005219 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004193 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004016 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004634 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006048 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006837 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004526 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.008232 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005063 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.008232 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004582 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.003876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1596 %
Double Excitation Contribution (+/-): 0.2934 % / 0.5470 %
||T1||/||T2|| : 10.8625
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 | | 0.662879 |
| 3 3 | 1 1 | 110 | | 0.662879 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.030807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8374 %
||T1||/||T2|| : 9.7657
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 | | 0.678453 |
| 3 3 | 1 1 | 110 | | -0.678453 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.038458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
*******************************************************************************
--------------------------
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 0.2991340408 8.1398513137
2 0.4266462257 11.6096343704
3 0.4749006689 12.9227045634
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.055054771021275
@@ 2 2 -459.927542586053733
@@ 2 3 -459.879288142878920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2745 %
Double Excitation Contribution : 4.7255 %
||T1||/||T2|| : 4.4902
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 | | 0.902431 |
| 1 2 | 2 1 | 48 | | 0.229499 |
| 1 2 | 4 1 | 50 | | -0.237709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.058362 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.046535 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.045209 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.056492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6415 %
Double Excitation Contribution : 4.3585 %
||T1||/||T2|| : 4.6844
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 | | 0.286756 |
| 1 2 | 2 1 | 48 | | -0.609385 |
| 1 2 | 3 1 | 49 | | 0.686922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.057993 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.043997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8561 %
Double Excitation Contribution : 4.1439 %
||T1||/||T2|| : 4.8096
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 | | 0.711563 |
| 1 2 | 3 1 | 49 | | 0.658973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041780 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059577 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.053022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
*******************************************************************************
--------------------------
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 0.2779647712 7.5638061850
2 0.4046211603 11.0103018515
3 0.4666156377 12.6972573965
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.076224040628290
@@ 2 2 -459.949567651527502
@@ 2 3 -459.887573174068336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2015 % / 0.9843 %
||T1||/||T2|| : 9.1284
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 | | 0.882808 |
| 1 2 | 2 1 | 48 | | 0.293410 |
| 1 2 | 4 1 | 50 | | -0.277264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024970 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.027873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.2294 % / 0.8732 %
||T1||/||T2|| : 9.4707
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 | | 0.347938 |
| 1 2 | 2 1 | 48 | | -0.559981 |
| 1 2 | 3 1 | 49 | | 0.718962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004459 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006009 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | -0.004244 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.009515 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.012081 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007971 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004746 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.011857 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006243 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.007859 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004695 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006112 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012359 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.005289 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.006852 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006823 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004212 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.012618 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004258 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010007 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006713 |
| 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.004857 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004501 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016349 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007150 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008510 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005261 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004757 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006774 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017321 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008369 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007632 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007258 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.006798 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005181 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010936 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006203 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014018 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005654 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.005934 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008324 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004824 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005300 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004446 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004517 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.005568 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004353 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004532 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004435 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005599 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005365 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004952 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008947 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.004976 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.010802 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007069 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005177 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006487 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005387 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.004263 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016238 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.005286 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008405 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.012340 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.015842 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004718 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006095 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006566 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007184 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.008660 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.013166 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.006100 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.011808 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012929 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005508 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007484 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.015265 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007866 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.011114 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005053 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004904 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007447 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008029 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004968 |
| 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.004857 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005384 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009069 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005261 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004288 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005918 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004347 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007038 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004528 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004493 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.005864 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005276 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005483 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006475 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007818 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004754 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014095 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006098 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006646 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004212 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004727 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008324 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007065 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.004255 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | 0.004237 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.006798 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005181 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010936 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006203 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014018 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006475 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007818 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.005934 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007455 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008602 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.005598 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.004225 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004501 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004212 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005261 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005654 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004695 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006713 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.007145 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.004736 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004212 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.004200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.2458 % / 0.9423 %
||T1||/||T2|| : 9.1197
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 | | 0.743066 |
| 1 2 | 3 1 | 49 | | 0.636740 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
*******************************************************************************
--------------------------
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 0.2991340408 8.1398513137
2 0.4266462257 11.6096343704
3 0.4749006689 12.9227045634
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.055054771021332
@@ 3 2 -459.927542586053789
@@ 3 3 -459.879288142878920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2745 %
Double Excitation Contribution : 4.7255 %
||T1||/||T2|| : 4.4902
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 | | 0.902431 |
| 1 3 | 2 1 | 59 | | 0.229499 |
| 1 3 | 4 1 | 61 | | -0.237709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.045209 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.056492 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.058362 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.046535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6415 %
Double Excitation Contribution : 4.3585 %
||T1||/||T2|| : 4.6844
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 | | 0.286756 |
| 1 3 | 2 1 | 59 | | -0.609385 |
| 1 3 | 3 1 | 60 | | 0.686922 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.043997 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.057993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8561 %
Double Excitation Contribution : 4.1439 %
||T1||/||T2|| : 4.8096
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 | | 0.711563 |
| 1 3 | 3 1 | 60 | | 0.658973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041780 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.053022 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
*******************************************************************************
--------------------------
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 0.2779647712 7.5638061850
2 0.4046211603 11.0103018515
3 0.4666156377 12.6972573965
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.076224040628347
@@ 3 2 -459.949567651527559
@@ 3 3 -459.887573174068393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2015 % / 0.9843 %
||T1||/||T2|| : 9.1284
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 | | 0.882808 |
| 1 3 | 2 1 | 59 | | 0.293410 |
| 1 3 | 4 1 | 61 | | -0.277264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.027873 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.2294 % / 0.8732 %
||T1||/||T2|| : 9.4707
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 | | 0.347938 |
| 1 3 | 2 1 | 59 | | -0.559981 |
| 1 3 | 3 1 | 60 | | 0.718962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004459 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | -0.004244 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.005934 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006475 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007818 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005387 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.004263 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.015842 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006095 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007184 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016238 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.005286 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008405 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.006100 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.011808 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012929 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005508 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007484 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012359 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.006852 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006823 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.015265 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007866 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.011114 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005053 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004904 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007447 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008029 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004968 |
| 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.004857 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004727 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008510 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005261 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004757 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004288 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004347 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007038 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004528 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006009 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.011857 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004212 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.006798 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005181 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010936 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006203 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014018 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005654 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005365 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004952 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008947 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.004976 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.010802 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007069 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005177 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006487 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.006798 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005181 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010936 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006203 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014018 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007065 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.004255 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | 0.004237 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.009515 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.012081 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007971 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004746 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006243 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.007859 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004695 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.008660 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.013166 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014095 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006098 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006646 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004212 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.012618 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004258 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010007 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006713 |
| 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.004857 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004501 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017321 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009069 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005261 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016349 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007150 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008369 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007632 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007258 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.005934 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005918 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004824 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004446 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004517 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.005568 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004353 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004493 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.005864 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005276 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005483 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006475 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007818 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004754 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005599 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004532 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005654 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004501 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004212 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005261 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004695 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006713 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008324 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006566 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005384 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004212 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005261 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.007145 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007455 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004718 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.005289 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004435 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.004736 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.012340 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006112 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006774 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008324 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008602 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005300 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.005598 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.004225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.004200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.2458 % / 0.9423 %
||T1||/||T2|| : 9.1197
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 | | 0.743066 |
| 1 3 | 3 1 | 60 | | 0.636740 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
*******************************************************************************
--------------------------
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 0.5097916424 13.8721362490
2 0.5128000276 13.9539985745
3 0.5481795807 14.9167251858
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.844397169371746
@@ 4 2 -459.841388784171272
@@ 4 3 -459.806009231117628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8300 %
Double Excitation Contribution : 4.1700 %
||T1||/||T2|| : 4.7938
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 | | 0.682112 |
| 3 2 | 1 1 | 23 | | 0.682112 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.048055 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058389 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.048055 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0332 %
Double Excitation Contribution : 3.9668 %
||T1||/||T2|| : 4.9203
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 | | 0.678044 |
| 3 2 | 1 1 | 23 | | -0.678044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045119 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.045119 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.045119 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.045119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9800 %
Double Excitation Contribution : 4.0200 %
||T1||/||T2|| : 4.8863
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 | | -0.674131 |
| 3 2 | 2 1 | 24 | | 0.674131 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008216 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008216 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010159 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011034 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010159 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011034 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011975 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.014754 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010073 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033676 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012761 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016699 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008218 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012043 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019180 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033676 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016699 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.012043 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019180 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033676 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.012043 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016699 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019180 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011975 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.014754 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008218 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010073 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033676 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.012043 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012761 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016699 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019180 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015336 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011239 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010776 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.009341 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.011787 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015336 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011239 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010776 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015336 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011239 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010776 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.009341 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.011787 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.009341 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.011787 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015336 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011239 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010776 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.009341 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.011787 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021359 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012209 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.010138 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.013986 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.013868 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011635 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.018736 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009021 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011701 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.016292 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.010216 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010635 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013867 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014372 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008848 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009346 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008292 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017165 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021359 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012209 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.008791 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012194 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.008450 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.015566 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.015138 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008791 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009456 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.009642 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012194 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017165 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.008791 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012194 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.010138 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.013574 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.014099 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021359 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012209 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.034977 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009021 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.011181 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016341 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017165 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017165 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011633 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.015566 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.013574 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009456 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.009642 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012194 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011633 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.010138 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.008450 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.014099 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021359 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012209 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.018736 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009021 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011701 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017165 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014372 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009346 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008292 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017165 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.010138 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.013986 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.013868 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.015138 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.008791 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.034977 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009021 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.011181 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016341 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017165 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011635 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.016292 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.010216 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010635 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013867 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008848 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.008020
*******************************************************************************
--------------------------
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 0.4973236039 13.5328636621
2 0.5134820488 13.9725573153
3 0.5260731672 14.3151790756
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.856865207906765
@@ 4 2 -459.840706762974719
@@ 4 3 -459.828115644580748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8375 %
||T1||/||T2|| : 9.7654
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 | | 0.678455 |
| 3 2 | 1 1 | 23 | | 0.678454 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021319 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7650 %
Double Excitation Contribution (+/-): 0.2115 % / 1.0234 %
||T1||/||T2|| : 8.9428
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 | | -0.689196 |
| 3 2 | 1 1 | 23 | | 0.689197 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028114 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.1620 % / 0.7923 %
||T1||/||T2|| : 10.1879
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 | | 0.672633 |
| 3 2 | 2 1 | 24 | | 0.672633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003926 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003926 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005501 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005542 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005501 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005542 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004990 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008935 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006098 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.004188 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004109 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005193 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.004380 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005382 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016806 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008427 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005632 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009074 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005382 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016806 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005632 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008427 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009074 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.004188 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.004380 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004990 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008935 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004109 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005193 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006098 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005300 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004739 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.008811 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005986 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006151 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.008811 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004947 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005986 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006151 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004995 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.006001 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003986 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004995 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.005678 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.006001 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004334 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003986 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004739 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005300 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.005061 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.007648 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006579 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004460 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005804 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006860 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004054 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009589 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.004177 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.003944 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005935 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007919 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004995 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005045 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006699 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004843 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004293 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004723 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004622 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005636 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007830 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006809 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007326 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004538 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004832 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004791 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006085 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008700 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.005731 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006891 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006988 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006475 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010985 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006047 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016600 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007264 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005821 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007830 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006891 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004832 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004791 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006085 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.005061 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006988 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006475 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010985 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006047 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005636 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009589 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.004177 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005935 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008700 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.003944 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004843 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004622 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.005731 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.007648 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006579 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004460 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005804 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006860 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006809 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007326 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004538 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016600 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007264 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005821 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004054 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007919 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004995 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005045 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006699 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004293 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.003907
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 : -460.3541888117941312
Iter. 1: Coupled cluster CC3 energy : -460.3634670399003426
Iter. 2: Coupled cluster CC3 energy : -460.3639194023002688
Iter. 3: Coupled cluster CC3 energy : -460.3640509721835201
Iter. 4: Coupled cluster CC3 energy : -460.3640567878744605
Iter. 5: Coupled cluster CC3 energy : -460.3640547226161743
Iter. 6: Coupled cluster CC3 energy : -460.3640547189934864
CC3 energy converged to within 0.10D-07 is -460.364054718993
Final 2-norm of the CC vector function: 1.46093729D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.3541888118
Total CC3 energy: -460.3640547190
+--------------------------------------------+
! 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= 0.552378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4593726179 12.5001648022
2 0.5080180349 13.8238739342
3 0.5513357166 15.0026080128
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.904682101057688
@@ 1 2 -459.856036684057983
@@ 1 3 -459.812719002405174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5561 %
Double Excitation Contribution : 5.4439 %
||T1||/||T2|| : 4.1677
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 | | 0.895769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051637 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059452 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8034 %
Double Excitation Contribution : 4.1966 %
||T1||/||T2|| : 4.7779
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 | | -0.682250 |
| 3 3 | 1 1 | 110 | | 0.682250 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059534 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5689 %
Double Excitation Contribution : 4.4311 %
||T1||/||T2|| : 4.6441
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 | | -0.678815 |
| 3 3 | 2 1 | 111 | | 0.678815 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.016959 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014514 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.015256 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020280 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.018356 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.011303 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009668 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.017631 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012099 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.019447 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015384 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.008677 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010506 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011023 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.016959 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014514 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.015256 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.020280 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.018356 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.011303 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009668 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.017631 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012099 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.019447 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015384 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.008677 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010506 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011023 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.010900 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.037351 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013459 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012453 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.024206 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.020746 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.014116 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021824 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008726 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.010055 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024502 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024502 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010632 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010632 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.010900 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.037351 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013459 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012453 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.024206 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.020746 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.014116 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021824 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008726 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.010055 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009077 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033735 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.009699 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013374 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009247 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010249 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.013692 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.016242 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.011367 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020207 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.013415 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013087 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008641 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010241 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035222 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016970 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.011981 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019846 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.010240 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.014821 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.016021 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.008885 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.011665 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010931 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.009651 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012390 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021982 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021884 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009077 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033735 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.009699 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013374 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009247 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010249 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035222 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016970 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.011981 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019846 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.013692 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.016242 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.011367 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020207 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.013415 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013087 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008641 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010241 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021884 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.010240 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.014821 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.016021 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.008885 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.011665 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010931 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.009651 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012390 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021982 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022460 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012553 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.009293 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013118 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022460 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012553 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.009293 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013118 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017235 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010109 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010109 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012533 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012533 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195519
Printed all double excitations greater than 0.008420
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= 0.551336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459373 12.500183
2 0.508018 13.823883
3 0.551336 15.002626
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 -459.812718341084690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5561 %
Double Excitation Contribution : 5.4439 %
||T1||/||T2|| : 4.1677
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 | | 0.895769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051637 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059452 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8034 %
Double Excitation Contribution : 4.1966 %
||T1||/||T2|| : 4.7779
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 | | -0.682250 |
| 3 3 | 1 1 | 110 | | 0.682250 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059534 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5689 %
Double Excitation Contribution : 4.4311 %
||T1||/||T2|| : 4.6441
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 | | -0.678815 |
| 3 3 | 2 1 | 111 | | 0.678815 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.016959 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014514 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.015256 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020280 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.018356 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.011303 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009668 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.017631 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012099 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.019447 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015384 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.008677 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010506 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011023 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.016959 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014514 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.015256 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.020280 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.018356 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.011303 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009668 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.017631 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012099 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.019447 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015384 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.008677 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010506 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011023 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.010899 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.037351 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013459 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012453 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.024206 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.020746 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.014115 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021824 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008726 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.010055 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024502 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024502 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010632 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010632 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.010899 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.037351 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013459 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012453 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.024206 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.020746 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.014115 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021824 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008726 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.010055 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009077 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033735 |
| 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.009699 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013374 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009247 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010249 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.013692 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.016242 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.011367 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020207 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.013415 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013087 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008641 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010241 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035222 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016970 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.011981 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019846 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.010240 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.014821 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.016021 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.008886 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.011665 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010931 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.009651 |
| 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012390 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021982 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021884 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009077 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033735 |
| 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.009699 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013374 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009247 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010249 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035222 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016970 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.011981 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019846 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.013692 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.016242 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.011367 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020207 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.013415 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013087 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008641 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010241 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021884 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.010240 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.014821 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.016021 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.008886 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.011665 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010931 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.009651 |
| 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012390 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021982 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022460 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012553 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.009293 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013118 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022460 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012553 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.009293 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013118 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017235 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010109 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010109 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012533 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012533 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195519
Printed all double excitations greater than 0.008420
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= 0.508018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459434 12.501842
2 0.508070 13.825301
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 -459.855984244578565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5741 %
Double Excitation Contribution : 5.4259 %
||T1||/||T2|| : 4.1750
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 | | 0.895874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051493 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059336 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8162 %
Double Excitation Contribution : 4.1838 %
||T1||/||T2|| : 4.7856
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 | | -0.682297 |
| 3 3 | 1 1 | 110 | | 0.682297 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059397 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040909
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459499 12.503615
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.904555322707381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5953 %
Double Excitation Contribution : 5.4047 %
||T1||/||T2|| : 4.1836
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 | | 0.895979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051318 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059186 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046496
--------------------------
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= 0.497325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3819065006 10.3922045212
2 0.4769292524 12.9779051288
3 0.4960530625 13.4982904719
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.982148218354382
@@ 1 2 -459.887125466565521
@@ 1 3 -459.868001656505214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.2419 % / 0.8765 %
||T1||/||T2|| : 9.4027
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 | | 0.825317 |
| 1 1 | 2 2 | 45 | | 0.330628 |
| 1 1 | 3 2 | 46 | | -0.275419 |
| 1 1 | 4 2 | 47 | | -0.317756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004958 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014860 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006324 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017433 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017286 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009896 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010036 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009727 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004581 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007317 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004996 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004661 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007098 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006809 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004705 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005173 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004233 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006144 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004547 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005548 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007172 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007994 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006116 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005094 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005724 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009034 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007167 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006931 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010469 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005779 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006373 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004837 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006674 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010264 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004414 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006723 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009426 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018916 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007054 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004527 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009020 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008121 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006033 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007348 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015831 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017354 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009312 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004271 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006744 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007543 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004298 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005153 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006114 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006110 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009285 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007618 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009426 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018916 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007054 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004527 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009020 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008121 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006033 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007348 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015831 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017354 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009312 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004271 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006744 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007543 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004298 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005153 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006114 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006110 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009285 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007618 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004974 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009005 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005626 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006209 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004902 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004660 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005131 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006358 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007365 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004592 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005131 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006110 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007365 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010003 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005289 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005198 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010003 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005198 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004974 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005131 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006110 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007365 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009005 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005626 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006209 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004902 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004660 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005131 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006358 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007365 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004592 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010003 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005198 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010003 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005289 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.3663 % / 0.6318 %
||T1||/||T2|| : 9.9595
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 | | 0.663350 |
| 3 3 | 1 1 | 110 | | 0.663350 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7471 %
Double Excitation Contribution (+/-): 0.2443 % / 1.0087 %
||T1||/||T2|| : 8.8776
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 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022387
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= 0.496053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381906 10.392190
2 0.476929 12.977891
3 0.496052 13.498273
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 -459.868002295627889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.2419 % / 0.8765 %
||T1||/||T2|| : 9.4027
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 | | 0.825317 |
| 1 1 | 2 2 | 45 | | 0.330628 |
| 1 1 | 3 2 | 46 | | -0.275419 |
| 1 1 | 4 2 | 47 | | -0.317756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004958 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014860 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006324 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017433 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017286 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009896 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010036 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009727 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004581 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007317 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004996 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004661 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007098 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006809 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004705 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005173 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004233 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006144 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004547 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005548 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007172 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007994 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006116 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005094 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005724 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009034 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007167 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006931 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010469 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005779 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006373 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004837 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006674 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010264 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004414 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006723 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009426 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018916 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007054 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004527 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009020 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008121 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006033 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007348 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015831 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017354 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009312 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004271 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006744 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007543 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004298 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005153 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006114 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006110 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009285 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007618 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009426 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018916 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007054 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004527 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009020 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008121 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006033 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007348 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015831 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017354 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009312 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004271 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006744 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007543 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004298 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005153 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006114 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006110 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009285 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007618 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004974 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009005 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005626 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006209 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004902 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004660 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005131 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006358 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007365 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004592 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005131 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006110 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007365 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010003 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005289 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005198 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010003 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005198 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004974 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005131 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006110 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007365 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009005 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005626 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006209 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004902 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004660 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005131 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006358 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007365 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004592 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010003 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005198 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010003 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005289 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.3663 % / 0.6318 %
||T1||/||T2|| : 9.9595
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 | | 0.663350 |
| 3 3 | 1 1 | 110 | | 0.663350 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7471 %
Double Excitation Contribution (+/-): 0.2443 % / 1.0087 %
||T1||/||T2|| : 8.8776
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 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022387
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= 0.476929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381920 10.392582
2 0.476941 12.978235
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 -459.887113353545544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8828 %
Double Excitation Contribution (+/-): 0.2416 % / 0.8756 %
||T1||/||T2|| : 9.4078
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 | | 0.825337 |
| 1 1 | 2 2 | 45 | | 0.330621 |
| 1 1 | 3 2 | 46 | | -0.275409 |
| 1 1 | 4 2 | 47 | | -0.317745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004956 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014848 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006319 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017423 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017276 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009889 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010030 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009725 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004580 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007315 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004995 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004662 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007095 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006806 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004703 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005170 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004231 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006141 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004546 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005547 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007169 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007991 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006113 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005093 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005721 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009026 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007160 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006928 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010467 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005778 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006371 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004836 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006671 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010261 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004414 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006721 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009418 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018903 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007054 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004528 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009019 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008118 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006029 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007345 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015811 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017332 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009303 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004268 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006742 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007540 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004298 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005150 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006110 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006107 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009279 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007613 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009418 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018903 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007054 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004528 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009019 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008118 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006029 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007345 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015811 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017332 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009303 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004268 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006742 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007540 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004298 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005150 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006110 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006107 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009279 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007613 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004972 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009000 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005625 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006204 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004898 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004657 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005127 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006356 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007362 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004592 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005127 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006107 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007362 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009994 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005285 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005198 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009994 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005198 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004972 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005127 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006107 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007362 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009000 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005625 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006204 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004898 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004657 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005127 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006356 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007362 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004592 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009994 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005198 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009994 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005285 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0031 %
Double Excitation Contribution (+/-): 0.3657 % / 0.6312 %
||T1||/||T2|| : 9.9654
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 | | 0.663356 |
| 3 3 | 1 1 | 110 | | 0.663356 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019969
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381994 10.394586
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.982060684248893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.2400 % / 0.8706 %
||T1||/||T2|| : 9.4362
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 | | 0.825398 |
| 1 1 | 2 2 | 45 | | 0.330597 |
| 1 1 | 3 2 | 46 | | -0.275376 |
| 1 1 | 4 2 | 47 | | -0.317743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004954 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014785 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006300 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017368 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017223 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009867 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010001 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009712 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004576 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007309 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004990 |
| 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004662 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007076 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006790 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004694 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005156 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004220 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006127 |
| 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004538 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005538 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007152 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007973 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006098 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005091 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005701 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008987 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007136 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006908 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010456 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005771 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006357 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004828 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006656 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010245 |
| 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004410 |
| 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006715 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009387 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018843 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007048 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004529 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009012 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008099 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006014 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007325 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015683 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017205 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009247 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004255 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006728 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007525 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004296 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005136 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006084 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006093 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009252 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007588 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.004219 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009387 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018843 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007048 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004529 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009012 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008099 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006014 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007325 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015683 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017205 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009247 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004255 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006728 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007525 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004296 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005136 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006084 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006093 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009252 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007588 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.004219 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004965 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008974 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005618 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006167 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004872 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004635 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005112 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006346 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007346 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004590 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005112 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006093 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007346 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009927 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005259 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005194 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009927 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005194 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004965 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005112 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006093 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007346 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008974 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005618 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006167 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004872 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004635 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005112 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006346 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007346 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004590 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009927 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005194 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009927 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005259 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.004215
*******************************************************************************
--------------------------
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= 0.474901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963200170 8.0632778309
2 0.4246306016 11.5547864479
3 0.4727140809 12.8632044775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.067734702020971
@@ 2 2 -459.939424117376689
@@ 2 3 -459.891340638068414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2912 %
Double Excitation Contribution : 5.7088 %
||T1||/||T2|| : 4.0641
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 | | 0.896643 |
| 1 2 | 2 1 | 48 | | 0.230204 |
| 1 2 | 4 1 | 50 | | -0.237860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.070127 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048632 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.053263 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.049021 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.064645 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.049583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7774 %
Double Excitation Contribution : 5.2226 %
||T1||/||T2|| : 4.2600
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 | | 0.285148 |
| 1 2 | 2 1 | 48 | | -0.605307 |
| 1 2 | 3 1 | 49 | | 0.685274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065339 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9840 %
Double Excitation Contribution : 5.0160 %
||T1||/||T2|| : 4.3516
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 | | 0.711495 |
| 1 2 | 3 1 | 49 | | 0.652607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.050103 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066349 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.044801 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
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= 0.472714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296322 8.063331
2 0.424632 11.554816
3 0.472715 12.863228
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 -459.891339757251103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2912 %
Double Excitation Contribution : 5.7088 %
||T1||/||T2|| : 4.0641
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 | | 0.896646 |
| 1 2 | 2 1 | 48 | | 0.230197 |
| 1 2 | 4 1 | 50 | | -0.237859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.070127 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048632 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.053263 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.049022 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.064646 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.049584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7774 %
Double Excitation Contribution : 5.2226 %
||T1||/||T2|| : 4.2600
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 | | 0.285138 |
| 1 2 | 2 1 | 48 | | -0.605314 |
| 1 2 | 3 1 | 49 | | 0.685271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065338 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9840 %
Double Excitation Contribution : 5.0160 %
||T1||/||T2|| : 4.3516
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 | | 0.711487 |
| 1 2 | 3 1 | 49 | | 0.652616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.050102 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066350 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.044801 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
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= 0.424632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296397 8.065375
2 0.424688 11.556342
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.939366967308956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3124 %
Double Excitation Contribution : 5.6876 %
||T1||/||T2|| : 4.0721
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 | | 0.896810 |
| 1 2 | 2 1 | 48 | | 0.230114 |
| 1 2 | 4 1 | 50 | | -0.237819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.069868 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048489 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.053142 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.048956 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.064415 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.049339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7970 %
Double Excitation Contribution : 5.2030 %
||T1||/||T2|| : 4.2685
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 | | 0.285087 |
| 1 2 | 2 1 | 48 | | -0.605426 |
| 1 2 | 3 1 | 49 | | 0.685335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065162 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045620
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296586 8.070517
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296586 8.070513
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 -460.067468827712844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3634 %
Double Excitation Contribution : 5.6366 %
||T1||/||T2|| : 4.0916
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 | | 0.897172 |
| 1 2 | 2 1 | 48 | | 0.229971 |
| 1 2 | 4 1 | 50 | | -0.237768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.069205 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048142 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.052831 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.048795 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.063880 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.048765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
*******************************************************************************
--------------------------
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= 0.466616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2761769981 7.5151584044
2 0.4034149520 10.9774792555
3 0.4648671064 12.6496774393
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.087877720923643
@@ 2 2 -459.960639766972349
@@ 2 3 -459.899187612577009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5594 %
Double Excitation Contribution (+/-): 0.2520 % / 1.1886 %
||T1||/||T2|| : 8.2714
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 | | 0.881689 |
| 1 2 | 2 1 | 48 | | 0.292626 |
| 1 2 | 4 1 | 50 | | -0.277489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.030073 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024709 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6514 %
Double Excitation Contribution (+/-): 0.2943 % / 1.0543 %
||T1||/||T2|| : 8.5527
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 | | 0.346268 |
| 1 2 | 2 1 | 48 | | -0.560937 |
| 1 2 | 3 1 | 49 | | 0.717684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006825 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.012201 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.014703 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009512 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005189 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.013050 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006777 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.008478 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005131 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007505 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.014872 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006274 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008137 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.007322 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.013990 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004649 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010738 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007238 |
| 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.005050 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004687 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018304 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007777 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008884 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005420 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004865 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007943 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020152 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009925 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008830 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008124 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.007340 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005538 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011778 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006639 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014987 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006039 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006504 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009487 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005105 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005879 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004925 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004914 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.006024 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004872 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004883 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006113 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005917 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005410 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.009506 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005304 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011582 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007897 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005294 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006624 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005843 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019350 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006337 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008890 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015735 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019632 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005901 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007565 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007184 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007808 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010939 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015923 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.007259 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013756 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.014708 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005916 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007939 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.018562 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009457 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.013226 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005642 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005713 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.008391 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008670 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005277 |
| 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.005056 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005758 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009665 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005420 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004718 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006678 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005128 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007600 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004811 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004969 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006328 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005748 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005971 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006655 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008004 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004881 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016132 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006952 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006957 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004767 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009487 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008046 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.007340 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005538 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011778 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006639 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014987 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006655 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008004 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006504 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008269 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004705 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009636 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.006387 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004687 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005420 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006039 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005131 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007238 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.008017 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005009 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.004645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5218 %
Double Excitation Contribution (+/-): 0.3178 % / 1.1605 %
||T1||/||T2|| : 8.1639
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 | | 0.742982 |
| 1 2 | 3 1 | 49 | | 0.634870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025892 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024316
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= 0.464867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276176 7.515133
2 0.403413 10.977437
3 0.464865 12.649632
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 -459.899189264880988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5594 %
Double Excitation Contribution (+/-): 0.2520 % / 1.1886 %
||T1||/||T2|| : 8.2713
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 | | 0.881693 |
| 1 2 | 2 1 | 48 | | 0.292618 |
| 1 2 | 4 1 | 50 | | -0.277489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.030074 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024709 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6514 %
Double Excitation Contribution (+/-): 0.2943 % / 1.0543 %
||T1||/||T2|| : 8.5528
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 | | 0.346256 |
| 1 2 | 2 1 | 48 | | -0.560946 |
| 1 2 | 3 1 | 49 | | 0.717682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006825 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.012201 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.014703 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009512 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005189 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.013050 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006777 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.008478 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005131 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007505 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.014872 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006274 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008137 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.007322 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.013990 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004649 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010738 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007238 |
| 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.005050 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004687 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018303 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007777 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008884 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005420 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004865 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007943 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020152 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009925 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008829 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008124 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.007340 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005538 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011779 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006639 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014987 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006039 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006504 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009487 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005105 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005879 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004925 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004914 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.006024 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004872 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004883 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006113 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005917 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005410 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.009506 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005304 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011582 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007896 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005294 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006624 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005843 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019349 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006337 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008890 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015735 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019632 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005901 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007565 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007183 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007808 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010939 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015924 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.007259 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013756 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.014708 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005916 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007939 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.018562 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009457 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.013226 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005641 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005713 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.008391 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008670 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005277 |
| 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.005056 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005758 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009665 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005420 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004718 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006678 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005128 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007601 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004811 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004969 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006328 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005748 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005971 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006655 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008004 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004881 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016132 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006952 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006957 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004767 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009487 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008046 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.007340 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005538 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011779 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006639 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014987 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006655 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008004 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006504 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008268 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004705 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009636 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.006387 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004687 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005420 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006039 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005131 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007238 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.008017 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005009 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.004645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5218 %
Double Excitation Contribution (+/-): 0.3178 % / 1.1605 %
||T1||/||T2|| : 8.1639
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 | | 0.742976 |
| 1 2 | 3 1 | 49 | | 0.634878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025892 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024316
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= 0.403413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276251 7.517176
2 0.403465 10.978830
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.960590111143290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5664 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1830 %
||T1||/||T2|| : 8.2918
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 | | 0.881791 |
| 1 2 | 2 1 | 48 | | 0.292546 |
| 1 2 | 4 1 | 50 | | -0.277439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.029926 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024640 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6585 %
Double Excitation Contribution (+/-): 0.2923 % / 1.0492 %
||T1||/||T2|| : 8.5758
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 | | 0.346191 |
| 1 2 | 2 1 | 48 | | -0.561024 |
| 1 2 | 3 1 | 49 | | 0.717703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006804 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.012096 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.014625 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009464 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005180 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.013025 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006759 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.008468 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005124 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007459 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.014794 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006240 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008098 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.007314 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.013958 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004635 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010725 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007227 |
| 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.005049 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004683 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018244 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007761 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008878 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005417 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004863 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007905 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020069 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009883 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008800 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008103 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.007323 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005532 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011765 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006630 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014968 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006033 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006492 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009458 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005100 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005859 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004916 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004904 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.006015 |
| 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004863 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004872 |
| 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006103 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005906 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005397 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.009496 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005296 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011565 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007877 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005293 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006621 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005829 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019229 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006303 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008879 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015605 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019497 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005862 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007517 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007170 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007797 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010875 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015846 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.007229 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013702 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.014666 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005909 |
| 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007933 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.018459 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009413 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.013160 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005620 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005688 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.008369 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008654 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005271 |
| 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.005055 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005751 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009655 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005417 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004710 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006660 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005101 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007587 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004805 |
| 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004958 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006320 |
| 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005738 |
| 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005962 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006653 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008002 |
| 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004879 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016070 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006921 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006954 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004768 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009458 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008023 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.007323 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005532 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011765 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006630 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014968 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006653 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008002 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006492 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008249 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004683 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009611 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.006367 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004683 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005417 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006033 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005124 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007227 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.007995 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005003 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.004633
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276399 7.521193
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276399 7.521194
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 -460.087655913857134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5794 %
Double Excitation Contribution (+/-): 0.2479 % / 1.1727 %
||T1||/||T2|| : 8.3301
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 | | 0.881957 |
| 1 2 | 2 1 | 48 | | 0.292432 |
| 1 2 | 4 1 | 50 | | -0.277365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.029649 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024506 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.031831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023838
*******************************************************************************
--------------------------
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= 0.474901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963200170 8.0632778309
2 0.4246306016 11.5547864479
3 0.4727140809 12.8632044775
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.067734702021085
@@ 3 2 -459.939424117376745
@@ 3 3 -459.891340638068527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2912 %
Double Excitation Contribution : 5.7088 %
||T1||/||T2|| : 4.0641
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 | | 0.896643 |
| 1 3 | 2 1 | 59 | | 0.230204 |
| 1 3 | 4 1 | 61 | | -0.237860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.049021 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.049583 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.064645 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.070127 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048632 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.053263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7774 %
Double Excitation Contribution : 5.2226 %
||T1||/||T2|| : 4.2600
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 | | 0.285148 |
| 1 3 | 2 1 | 59 | | -0.605307 |
| 1 3 | 3 1 | 60 | | 0.685274 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050538 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9840 %
Double Excitation Contribution : 5.0160 %
||T1||/||T2|| : 4.3516
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 | | 0.711495 |
| 1 3 | 3 1 | 60 | | 0.652607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.050103 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060236 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.044801 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
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= 0.472714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296322 8.063331
2 0.424632 11.554816
3 0.472715 12.863228
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 -459.891339757251217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2912 %
Double Excitation Contribution : 5.7088 %
||T1||/||T2|| : 4.0641
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 | | 0.896646 |
| 1 3 | 2 1 | 59 | | 0.230197 |
| 1 3 | 4 1 | 61 | | -0.237859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.049022 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.049584 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.064646 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.070127 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048632 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.053263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7774 %
Double Excitation Contribution : 5.2226 %
||T1||/||T2|| : 4.2600
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 | | 0.285138 |
| 1 3 | 2 1 | 59 | | -0.605314 |
| 1 3 | 3 1 | 60 | | 0.685271 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050538 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9840 %
Double Excitation Contribution : 5.0160 %
||T1||/||T2|| : 4.3516
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 | | 0.711487 |
| 1 3 | 3 1 | 60 | | 0.652616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.050102 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060235 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.044801 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
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= 0.424632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296397 8.065375
2 0.424688 11.556342
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.939366967309070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3124 %
Double Excitation Contribution : 5.6876 %
||T1||/||T2|| : 4.0721
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 | | 0.896810 |
| 1 3 | 2 1 | 59 | | 0.230114 |
| 1 3 | 4 1 | 61 | | -0.237819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.048956 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.049339 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.064415 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.069868 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048489 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.053142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7970 %
Double Excitation Contribution : 5.2030 %
||T1||/||T2|| : 4.2685
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 | | 0.285087 |
| 1 3 | 2 1 | 59 | | -0.605426 |
| 1 3 | 3 1 | 60 | | 0.685335 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050371 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045620
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296586 8.070517
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296586 8.070513
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 -460.067468827712901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3634 %
Double Excitation Contribution : 5.6366 %
||T1||/||T2|| : 4.0916
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 | | 0.897172 |
| 1 3 | 2 1 | 59 | | 0.229971 |
| 1 3 | 4 1 | 61 | | -0.237768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.048795 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.048765 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.063880 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.069205 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048142 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.052831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
*******************************************************************************
--------------------------
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= 0.466616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2761769981 7.5151584044
2 0.4034149520 10.9774792555
3 0.4648671064 12.6496774393
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.087877720923814
@@ 3 2 -459.960639766972520
@@ 3 3 -459.899187612577066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5594 %
Double Excitation Contribution (+/-): 0.2520 % / 1.1886 %
||T1||/||T2|| : 8.2714
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 | | 0.881689 |
| 1 3 | 2 1 | 59 | | 0.292626 |
| 1 3 | 4 1 | 61 | | -0.277489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032251 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.030073 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6514 %
Double Excitation Contribution (+/-): 0.2943 % / 1.0543 %
||T1||/||T2|| : 8.5527
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 | | 0.346268 |
| 1 3 | 2 1 | 59 | | -0.560937 |
| 1 3 | 3 1 | 60 | | 0.717684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006504 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006655 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008004 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005843 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019632 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007565 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007808 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019350 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006337 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008890 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.007259 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013756 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.014708 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005916 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007939 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.014872 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008137 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.007322 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.018562 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009457 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.013226 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005642 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005713 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.008391 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008670 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005277 |
| 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.005056 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004767 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008884 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005420 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004865 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004718 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005128 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007600 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004811 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006825 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.013050 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.007340 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005538 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011778 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006639 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014987 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006039 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005917 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005410 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.009506 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005304 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011582 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007897 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005294 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006624 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.007340 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005538 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011778 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006639 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014987 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008046 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.012201 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.014703 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009512 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005189 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006777 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.008478 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005131 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010939 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015923 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016132 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006952 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006957 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.013990 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004649 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010738 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007238 |
| 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.005050 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004687 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020152 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009665 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005420 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018304 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007777 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009925 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008830 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008124 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006504 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006678 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005105 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004925 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004914 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.006024 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004969 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006328 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005748 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005971 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006655 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008004 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004881 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006113 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004872 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006039 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004687 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005420 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005131 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007238 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009487 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007184 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005758 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005420 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.008017 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008269 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005901 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006274 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004883 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005009 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015735 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007505 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007943 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004705 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009487 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009636 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005879 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.006387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.004645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5218 %
Double Excitation Contribution (+/-): 0.3178 % / 1.1605 %
||T1||/||T2|| : 8.1639
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 | | 0.742982 |
| 1 3 | 3 1 | 60 | | 0.634870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025892 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024316
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= 0.464867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276176 7.515133
2 0.403413 10.977437
3 0.464865 12.649632
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 -459.899189264881102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5594 %
Double Excitation Contribution (+/-): 0.2520 % / 1.1886 %
||T1||/||T2|| : 8.2713
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 | | 0.881693 |
| 1 3 | 2 1 | 59 | | 0.292618 |
| 1 3 | 4 1 | 61 | | -0.277489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032252 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.030074 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6514 %
Double Excitation Contribution (+/-): 0.2943 % / 1.0543 %
||T1||/||T2|| : 8.5528
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 | | 0.346256 |
| 1 3 | 2 1 | 59 | | -0.560946 |
| 1 3 | 3 1 | 60 | | 0.717682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006504 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006655 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008004 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005843 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019632 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007565 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007808 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019349 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006337 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008890 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.007259 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013756 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.014708 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005916 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007939 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.014872 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008137 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.007322 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.018562 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009457 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.013226 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005641 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005713 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.008391 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008670 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005277 |
| 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.005056 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004767 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008884 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005420 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004865 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004718 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005128 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007601 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004811 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006825 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.013050 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.007340 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005538 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011779 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006639 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014987 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006039 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005917 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005410 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.009506 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005304 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011582 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007896 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005294 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006624 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.007340 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005538 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011779 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006639 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014987 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008046 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.012201 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.014703 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009512 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005189 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006777 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.008478 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005131 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010939 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015924 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016132 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006952 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006957 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.013990 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004649 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010738 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007238 |
| 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.005050 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004687 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020152 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009665 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005420 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018303 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007777 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009925 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008829 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008124 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006504 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006678 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005105 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004925 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004914 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.006024 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004969 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006328 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005748 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005971 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006655 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008004 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004881 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006113 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004872 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006039 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004687 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005420 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005131 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007238 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009487 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007183 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005758 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005420 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.008017 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008268 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005901 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006274 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004883 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005009 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015735 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007505 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007943 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004705 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009487 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009636 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005879 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.006387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.004645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5218 %
Double Excitation Contribution (+/-): 0.3178 % / 1.1605 %
||T1||/||T2|| : 8.1639
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 | | 0.742976 |
| 1 3 | 3 1 | 60 | | 0.634878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025892 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024316
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= 0.403413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276251 7.517176
2 0.403465 10.978830
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.960590111143404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5664 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1830 %
||T1||/||T2|| : 8.2918
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 | | 0.881791 |
| 1 3 | 2 1 | 59 | | 0.292546 |
| 1 3 | 4 1 | 61 | | -0.277439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032102 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.029926 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6585 %
Double Excitation Contribution (+/-): 0.2923 % / 1.0492 %
||T1||/||T2|| : 8.5758
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 | | 0.346191 |
| 1 3 | 2 1 | 59 | | -0.561024 |
| 1 3 | 3 1 | 60 | | 0.717703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006492 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006653 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008002 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005829 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019497 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007517 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007797 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019229 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006303 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008879 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.007229 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013702 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.014666 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005909 |
| 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007933 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.014794 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008098 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.007314 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.018459 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009413 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.013160 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005620 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005688 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.008369 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008654 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005271 |
| 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.005055 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004768 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008878 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005417 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004863 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004710 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005101 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007587 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004805 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006804 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.013025 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.007323 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005532 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011765 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006630 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014968 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006033 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005906 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005397 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.009496 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005296 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011565 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007877 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005293 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006621 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.007323 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005532 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011765 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006630 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014968 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008023 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.012096 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.014625 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009464 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005180 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006759 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.008468 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005124 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010875 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015846 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016070 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006921 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006954 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.013958 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004635 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010725 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007227 |
| 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.005049 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004683 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020069 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009655 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005417 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018244 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007761 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009883 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008800 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008103 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006492 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006660 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005100 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004916 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004904 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.006015 |
| 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004958 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006320 |
| 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005738 |
| 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005962 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006653 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008002 |
| 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004879 |
| 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006103 |
| 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004863 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006033 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004683 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005417 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005124 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007227 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009458 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007170 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005751 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005417 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.007995 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008249 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005862 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006240 |
| 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004872 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005003 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015605 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007459 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007905 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004683 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009458 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009611 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005859 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.006367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.004633
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276399 7.521193
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276399 7.521194
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 -460.087655913857191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5794 %
Double Excitation Contribution (+/-): 0.2479 % / 1.1727 %
||T1||/||T2|| : 8.3301
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 | | 0.881957 |
| 1 3 | 2 1 | 59 | | 0.292432 |
| 1 3 | 4 1 | 61 | | -0.277365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.031831 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.029649 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023838
*******************************************************************************
--------------------------
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= 0.548180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5080228876 13.8240059810
2 0.5110329866 13.9059149433
3 0.5471019123 14.8874003372
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.856031831426492
@@ 4 2 -459.853021732357774
@@ 4 3 -459.816952806707661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0372 %
Double Excitation Contribution : 4.9628 %
||T1||/||T2|| : 4.3761
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 | | 0.679514 |
| 3 2 | 1 1 | 23 | | 0.679514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055110 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063461 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055110 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2217 %
Double Excitation Contribution : 4.7783 %
||T1||/||T2|| : 4.4641
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 | | 0.675605 |
| 3 2 | 1 1 | 23 | | -0.675605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052238 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.052238 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052238 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.052238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3564 %
Double Excitation Contribution : 4.6436 %
||T1||/||T2|| : 4.5316
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 | | -0.672220 |
| 3 2 | 2 1 | 24 | | 0.672221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010572 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011244 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010572 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011244 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013009 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.016073 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010760 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035892 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.013347 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017173 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.009052 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013161 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019896 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035892 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017173 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.013161 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019896 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035892 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.013161 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017173 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019896 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013009 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.016073 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.009052 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010760 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035892 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013161 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.013347 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017173 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019896 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.018645 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.013339 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.012560 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.010137 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012622 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.018645 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.013339 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.012560 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.018645 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.013339 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.012560 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.010137 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012622 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.010137 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012622 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.018645 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.013339 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.012560 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.010137 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012622 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022787 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012640 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.011699 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.017460 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.016470 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012094 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.022279 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.011023 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012560 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.018118 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011235 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011715 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015060 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016093 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.009455 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009697 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008909 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017701 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022787 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012640 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.009639 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012528 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009714 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016901 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017538 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.009639 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010149 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.010342 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012528 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017701 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.009639 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012528 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.011699 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014741 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.015059 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022787 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012640 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.039240 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.011023 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.012487 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017086 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017701 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017701 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012187 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016901 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014741 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010149 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.010342 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012528 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012187 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.011699 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009714 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.015059 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022787 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012640 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.022279 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.011023 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012560 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017701 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016093 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009697 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008909 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017701 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.011699 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.017460 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.016470 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017538 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.009639 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.039240 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.011023 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.012487 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017086 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017701 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012094 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.018118 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011235 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011715 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015060 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.009455 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.008620
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= 0.547102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508024 13.824025
2 0.511034 13.905929
3 0.547103 14.887420
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 -459.816952101654863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0372 %
Double Excitation Contribution : 4.9628 %
||T1||/||T2|| : 4.3761
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 | | 0.679514 |
| 3 2 | 1 1 | 23 | | 0.679514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055110 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063461 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055110 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2217 %
Double Excitation Contribution : 4.7783 %
||T1||/||T2|| : 4.4641
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 | | 0.675606 |
| 3 2 | 1 1 | 23 | | -0.675606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052238 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.052238 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052238 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.052238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3564 %
Double Excitation Contribution : 4.6436 %
||T1||/||T2|| : 4.5316
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 | | -0.672221 |
| 3 2 | 2 1 | 24 | | 0.672221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010572 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011244 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010572 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011244 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013009 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.016073 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010760 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035892 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.013347 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017173 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.009052 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013161 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019896 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035892 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017173 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.013161 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019896 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035892 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.013161 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017173 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019896 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013009 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.016073 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.009052 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010760 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035892 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013161 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.013347 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017173 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019896 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.018645 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.013339 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.012560 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.010137 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012622 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.018645 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.013339 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.012560 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.018645 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.013339 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.012560 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.010137 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012622 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.010137 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012622 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.018645 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.013339 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.012560 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.010137 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012622 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022787 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012640 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.011699 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.017460 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.016470 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012094 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.022279 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.011023 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012560 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.018118 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011235 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011715 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015061 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016093 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.009455 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009697 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008909 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017701 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022787 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012640 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.009639 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012528 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009714 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016901 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017538 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.009639 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010149 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.010342 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012528 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017701 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.009639 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012528 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.011699 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014741 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.015059 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022787 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012640 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.039240 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.011023 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.012487 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017086 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017701 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017701 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012187 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016901 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014741 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010149 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.010342 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012528 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012187 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.011699 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009714 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.015059 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022787 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012640 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.022279 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.011023 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012560 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017701 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016093 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009697 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008909 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017701 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.011699 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.017460 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.016470 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017538 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.009639 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.039240 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.011023 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.012487 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017086 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017701 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012094 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.018118 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011235 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011715 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015061 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.009455 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.008620
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= 0.511034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508066 13.825192
2 0.511072 13.906982
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.852982508630532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0507 %
Double Excitation Contribution : 4.9493 %
||T1||/||T2|| : 4.3823
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 | | 0.679563 |
| 3 2 | 1 1 | 23 | | 0.679563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.054984 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063355 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.054984 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194988
Printed all double excitations greater than 0.044494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2338 %
Double Excitation Contribution : 4.7662 %
||T1||/||T2|| : 4.4700
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 | | 0.675650 |
| 3 2 | 1 1 | 23 | | -0.675650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052128 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.052128 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052128 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.052128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508068 13.825246
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 -459.855986275684870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0507 %
Double Excitation Contribution : 4.9493 %
||T1||/||T2|| : 4.3823
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 | | 0.679563 |
| 3 2 | 1 1 | 23 | | 0.679563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.054984 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063355 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.054984 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194988
Printed all double excitations greater than 0.044494
*******************************************************************************
--------------------------
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= 0.526073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4960282708 13.4976158548
2 0.5120906119 13.9346943919
3 0.5256088940 14.3025455595
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.868026448228932
@@ 4 2 -459.851964107050435
@@ 4 3 -459.838445824969028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7444 %
Double Excitation Contribution (+/-): 0.2449 % / 1.0107 %
||T1||/||T2|| : 8.8681
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 | | 0.679531 |
| 3 2 | 1 1 | 23 | | 0.679531 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024970 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5063 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2291 %
||T1||/||T2|| : 8.1209
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 | | -0.688410 |
| 3 2 | 1 1 | 23 | | 0.688410 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030901 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8812 %
Double Excitation Contribution (+/-): 0.1961 % / 0.9226 %
||T1||/||T2|| : 9.4013
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 | | 0.672833 |
| 3 2 | 2 1 | 24 | | 0.672833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005670 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005654 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005670 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005654 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005352 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009571 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006287 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005019 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004611 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005508 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.004799 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005728 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017953 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008693 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006187 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009402 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005728 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017953 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006187 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008693 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009402 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005019 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.004799 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005352 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009571 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004611 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005508 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006287 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005537 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004991 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.010919 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007217 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007229 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.010919 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005820 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007217 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007229 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.005446 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.006469 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.005446 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.006236 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.006469 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004613 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004991 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005537 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.005854 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.009195 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.008130 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005238 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006823 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008064 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004258 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011267 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.004876 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004378 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.006328 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004391 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.008797 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005486 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004318 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005554 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007274 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005531 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004565 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005023 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004787 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006777 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008531 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007743 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008427 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004993 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005118 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006275 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009001 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.006569 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.007496 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.007487 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006928 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011819 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006295 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018723 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004363 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007649 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006053 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008531 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.007496 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005118 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006275 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.005854 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.007487 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006928 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011819 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006295 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006777 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011267 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.004876 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.006328 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009001 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004378 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005531 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004787 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.006569 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.009195 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.008130 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005238 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006823 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008064 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007743 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008427 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004993 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018723 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004363 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007649 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006053 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004258 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004391 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.008797 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005486 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004318 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005554 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007274 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004565 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
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= 0.525609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496028 13.497609
2 0.512090 13.934687
3 0.525609 14.302543
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 -459.838445914111389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7444 %
Double Excitation Contribution (+/-): 0.2449 % / 1.0107 %
||T1||/||T2|| : 8.8681
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 | | 0.679531 |
| 3 2 | 1 1 | 23 | | 0.679531 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024970 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5063 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2291 %
||T1||/||T2|| : 8.1209
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 | | -0.688410 |
| 3 2 | 1 1 | 23 | | 0.688410 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030901 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8812 %
Double Excitation Contribution (+/-): 0.1961 % / 0.9226 %
||T1||/||T2|| : 9.4013
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 | | 0.672833 |
| 3 2 | 2 1 | 24 | | 0.672834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005670 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005654 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005670 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005654 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005352 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009571 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006287 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005019 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004611 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005508 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.004799 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005728 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017953 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008693 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006187 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009402 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005728 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017953 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006187 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008693 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009402 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005019 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.004799 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005352 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009571 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004611 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005508 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006287 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005537 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004991 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.010919 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007217 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007229 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.010919 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005820 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007217 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007229 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.005446 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.006469 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.005446 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.006236 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.006469 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004613 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004991 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005537 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.005854 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.009195 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.008130 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005238 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006823 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008064 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004258 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011267 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.004876 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004378 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.006328 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004391 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.008797 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005486 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004318 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005554 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007274 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005531 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004565 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005023 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004787 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006777 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008531 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007743 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008427 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004993 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005118 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006275 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009001 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.006569 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.007496 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.007487 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006928 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011819 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006295 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018723 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004363 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007649 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006053 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008531 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.007496 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005118 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006275 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.005854 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.007487 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006928 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011819 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006295 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006777 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011267 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.004876 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.006328 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009001 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004378 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005531 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004787 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.006569 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.009195 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.008130 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005238 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006823 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008064 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007743 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008427 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004993 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018723 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004363 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007649 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006053 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004258 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004391 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.008797 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005486 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004318 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005554 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007274 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004565 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
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= 0.512090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496040 13.497939
2 0.512106 13.935104
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.851949046513653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7456 %
Double Excitation Contribution (+/-): 0.2446 % / 1.0098 %
||T1||/||T2|| : 8.8724
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 | | 0.679536 |
| 3 2 | 1 1 | 23 | | 0.679536 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024949 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5079 %
Double Excitation Contribution (+/-): 0.2643 % / 1.2278 %
||T1||/||T2|| : 8.1251
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 | | -0.688418 |
| 3 2 | 1 1 | 23 | | 0.688418 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030883 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496032 13.497717
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.868022741591290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7456 %
Double Excitation Contribution (+/-): 0.2446 % / 1.0098 %
||T1||/||T2|| : 8.8724
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 | | 0.679536 |
| 3 2 | 1 1 | 23 | | 0.679536 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024949 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022400
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1114531371
Total MP2 energy: -460.3356835176
Total CC2 energy: -460.3363381431
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4651325 | 12.65690 | 102084.782 | 96.85 |
| ^1A1 | 2 | 0.5131589 | 13.96376 | 112625.360 | 97.45 |
| ^1A1 | 3 | 0.5571731 | 15.16145 | 122285.360 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3856804 | 10.49490 | 84647.053 | 99.32 |
| ^3A1 | 2 | 0.4792700 | 13.04160 | 105187.608 | 99.34 |
| ^3A1 | 3 | 0.4997562 | 13.59906 | 109683.800 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3020708 | 8.21977 | 66296.882 | 96.64 |
| ^1B1 | 2 | 0.4294799 | 11.68674 | 94259.947 | 96.71 |
| ^1B1 | 3 | 0.4770681 | 12.98168 | 104704.355 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2800812 | 7.62140 | 61470.711 | 99.09 |
| ^3B1 | 2 | 0.4066666 | 11.06596 | 89252.998 | 99.09 |
| ^3B1 | 3 | 0.4683333 | 12.74400 | 102787.280 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3020708 | 8.21977 | 66296.882 | 96.64 |
| ^1B2 | 2 | 0.4294799 | 11.68674 | 94259.947 | 96.71 |
| ^1B2 | 3 | 0.4770681 | 12.98168 | 104704.355 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2800812 | 7.62140 | 61470.711 | 99.09 |
| ^3B2 | 2 | 0.4066666 | 11.06596 | 89252.998 | 99.09 |
| ^3B2 | 3 | 0.4683333 | 12.74400 | 102787.280 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5131589 | 13.96376 | 112625.360 | 96.94 |
| ^1A2 | 2 | 0.5162774 | 14.04862 | 113309.793 | 97.10 |
| ^1A2 | 3 | 0.5539525 | 15.07381 | 121578.517 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4997558 | 13.59905 | 109683.709 | 99.18 |
| ^3A2 | 2 | 0.5174867 | 14.08153 | 113575.206 | 99.05 |
| ^3A2 | 3 | 0.5299533 | 14.42076 | 116311.312 | 99.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8712056462
2 ^1A1 -459.8231792406
3 ^1A1 -459.7791650416
1 ^3A1 -459.9506577883
2 ^3A1 -459.8570681336
3 ^3A1 -459.8365819758
1 ^1B1 -460.0342673214
2 ^1B1 -459.9068582190
3 ^1B1 -459.8592699968
1 ^3B1 -460.0562569731
2 ^3B1 -459.9296715571
3 ^3B1 -459.8680048306
1 ^1B2 -460.0342673214
2 ^1B2 -459.9068582190
3 ^1B2 -459.8592699968
1 ^3B2 -460.0562569731
2 ^3B2 -459.9296715571
3 ^3B2 -459.8680048306
1 ^1A2 -459.8231792424
2 ^1A2 -459.8200607327
3 ^1A2 -459.7823856564
1 ^3A2 -459.8365823902
2 ^3A2 -459.8188514254
3 ^3A2 -459.8063848062
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.3363381431
Total CCSD energy: -460.3541888118
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4616608 | 12.56243 | 101322.828 | 95.51 |
| ^1A1 | 2 | 0.5097918 | 13.87214 | 111886.369 | 96.46 |
| ^1A1 | 3 | 0.5523782 | 15.03097 | 121232.993 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3822558 | 10.40171 | 83895.455 | 99.06 |
| ^3A1 | 2 | 0.4775624 | 12.99513 | 104812.823 | 99.16 |
| ^3A1 | 3 | 0.4973255 | 13.53291 | 109150.319 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2991340 | 8.13985 | 65652.333 | 95.27 |
| ^1B1 | 2 | 0.4266462 | 11.60963 | 93638.022 | 95.64 |
| ^1B1 | 3 | 0.4749007 | 12.92270 | 104228.648 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2779648 | 7.56381 | 61006.215 | 98.81 |
| ^3B1 | 2 | 0.4046212 | 11.01030 | 88804.079 | 98.90 |
| ^3B1 | 3 | 0.4666156 | 12.69726 | 102410.294 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2991340 | 8.13985 | 65652.333 | 95.27 |
| ^1B2 | 2 | 0.4266462 | 11.60963 | 93638.022 | 95.64 |
| ^1B2 | 3 | 0.4749007 | 12.92270 | 104228.648 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2779648 | 7.56381 | 61006.215 | 98.81 |
| ^3B2 | 2 | 0.4046212 | 11.01030 | 88804.079 | 98.90 |
| ^3B2 | 3 | 0.4666156 | 12.69726 | 102410.294 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5097916 | 13.87214 | 111886.332 | 95.83 |
| ^1A2 | 2 | 0.5128000 | 13.95400 | 112546.596 | 96.03 |
| ^1A2 | 3 | 0.5481796 | 14.91673 | 120311.510 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4973236 | 13.53286 | 109149.914 | 98.96 |
| ^3A2 | 2 | 0.5134820 | 13.97256 | 112696.282 | 98.77 |
| ^3A2 | 3 | 0.5260732 | 14.31518 | 115459.713 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8925280343
2 ^1A1 -459.8443969984
3 ^1A1 -459.8018106482
1 ^3A1 -459.9719329907
2 ^3A1 -459.8766264472
3 ^3A1 -459.8568633588
1 ^1B1 -460.0550547710
2 ^1B1 -459.9275425861
3 ^1B1 -459.8792881429
1 ^3B1 -460.0762240406
2 ^3B1 -459.9495676515
3 ^3B1 -459.8875731741
1 ^1B2 -460.0550547710
2 ^1B2 -459.9275425861
3 ^1B2 -459.8792881429
1 ^3B2 -460.0762240406
2 ^3B2 -459.9495676515
3 ^3B2 -459.8875731741
1 ^1A2 -459.8443971694
2 ^1A2 -459.8413887842
3 ^1A2 -459.8060092311
1 ^3A2 -459.8568652079
2 ^3A2 -459.8407067630
3 ^3A2 -459.8281156446
Total SCF energy: -460.1114531371
Total RSTAR energy: -460.3541888118
Total CC3 energy: -460.3640547190
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4594994 | 12.50361 | 100848.460 | 94.60 |
| ^1A1 | 2 | 0.5080705 | 13.82530 | 111508.579 | 95.82 |
| ^1A1 | 3 | 0.5513364 | 15.00263 | 121004.347 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3819940 | 10.39459 | 83837.999 | 98.89 |
| ^3A1 | 2 | 0.4769414 | 12.97823 | 104676.529 | 99.00 |
| ^3A1 | 3 | 0.4960524 | 13.49827 | 108870.922 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2965859 | 8.07051 | 65093.079 | 94.36 |
| ^1B1 | 2 | 0.4246878 | 11.55634 | 93208.187 | 94.80 |
| ^1B1 | 3 | 0.4727150 | 12.86323 | 103748.941 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2763988 | 7.52119 | 60662.525 | 98.58 |
| ^3B1 | 2 | 0.4034646 | 10.97883 | 88550.245 | 98.66 |
| ^3B1 | 3 | 0.4648655 | 12.64963 | 102026.173 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2965859 | 8.07051 | 65093.079 | 94.36 |
| ^1B2 | 2 | 0.4246878 | 11.55634 | 93208.187 | 94.80 |
| ^1B2 | 3 | 0.4727150 | 12.86323 | 103748.941 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2763988 | 7.52119 | 60662.525 | 98.58 |
| ^3B2 | 2 | 0.4034646 | 10.97883 | 88550.245 | 98.66 |
| ^3B2 | 3 | 0.4648655 | 12.64963 | 102026.173 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5080684 | 13.82525 | 111508.133 | 95.05 |
| ^1A2 | 2 | 0.5110722 | 13.90698 | 112167.384 | 95.23 |
| ^1A2 | 3 | 0.5471026 | 14.88742 | 120075.144 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4960320 | 13.49772 | 108866.434 | 98.75 |
| ^3A2 | 2 | 0.5121057 | 13.93510 | 112394.203 | 98.51 |
| ^3A2 | 3 | 0.5256088 | 14.30254 | 115357.798 | 98.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9045553227
2 ^1A1 -459.8559842446
3 ^1A1 -459.8127183411
1 ^3A1 -459.9820606842
2 ^3A1 -459.8871133535
3 ^3A1 -459.8680022956
1 ^1B1 -460.0674688277
2 ^1B1 -459.9393669673
3 ^1B1 -459.8913397573
1 ^3B1 -460.0876559139
2 ^3B1 -459.9605901111
3 ^3B1 -459.8991892649
1 ^1B2 -460.0674688277
2 ^1B2 -459.9393669673
3 ^1B2 -459.8913397573
1 ^3B2 -460.0876559139
2 ^3B2 -459.9605901111
3 ^3B2 -459.8991892649
1 ^1A2 -459.8559862757
2 ^1A2 -459.8529825086
3 ^1A2 -459.8169521017
1 ^3A2 -459.8680227416
2 ^3A2 -459.8519490465
3 ^3A2 -459.8384459141
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8260.520 2516.414
Date and time (Linux) : Wed Jan 22 19:20:17 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 17 minutes 44 seconds
Total wall time used in DALTON: 41 minutes 57 seconds
Date and time (Linux) : Wed Jan 22 19:20:17 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink