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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:34:47 2020
Host name : nazare074.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-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 2.000
*******************************************************************
*********** 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 0.05602657 Isotope 1
1 : 0.00000000 0.00000000 -1.94397343 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9439734263
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.097255 0.000000 1.000000 0.000000
IC 1.097255 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 460584.68 MHz ( 15.363451 cm-1)
@ Nuclear repulsion energy : 8.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.99152167 -2.52019655 -8.40647083
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.90 seconds
Total CPU time used in HERMIT: 2.26 seconds
Total wall time used in HERMIT: 0.58 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
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
-0.266734 -0.222224 -0.079826 -0.017009
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 18:34:48 2020
Host name : nazare074.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -459.922885614 1.86D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002778
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.060297451 3.81D-01 -1.37D-01 5 2 2 0
Virial theorem: -V/T = 1.997844
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.068935837 1.00D-01 -8.64D-03 5 2 2 0
Virial theorem: -V/T = 1.999145
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.069839684 2.54D-02 -9.04D-04 5 2 2 0
Virial theorem: -V/T = 1.998828
@ MULPOP H 0.21; Cl -0.21;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.069931103 4.18D-03 -9.14D-05 5 2 2 0
Virial theorem: -V/T = 1.998855
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.069933782 7.14D-04 -2.68D-06 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.069933862 1.76D-04 -7.99D-08 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.069933868 4.68D-05 -5.45D-09 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.069933868 7.96D-06 -3.00D-10 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.069933868 6.90D-07 -5.17D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.069933867876 6.90D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.83334437 -10.56711470 -8.03562048 -1.16989499 -0.66962156
0.11983629 0.24411840 0.27660105 0.45369004 0.51260624
0.73076391 0.93750758 1.04418315 1.13246424 1.46950634
1.51823998 1.59358457 1.64742144 2.16704715 2.28803941
2.43169652 2.46879023 2.75920613 3.21418889 3.93346368
2 B1 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524
1.13771663 1.38239580 1.55207840 1.78654994 2.18455660
2.31623089 3.21094543 3.89122131 3.91483302 4.29126922
4.39034474 4.73257834 5.30636810 6.25852154 6.32616373
8.44783016 8.68527946
3 B2 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524
1.13771663 1.38239580 1.55207840 1.78654994 2.18455660
2.31623089 3.21094543 3.89122131 3.91483302 4.29126922
4.39034474 4.73257834 5.30636810 6.25852154 6.32616373
8.44783016 8.68527946
4 A2 0.51260624 1.46950634 1.51823998 2.46879023 3.93346368
4.00626933 4.20581908 4.36686879 7.37262435 8.26189713
8.70847297
E(LUMO) : 0.11983629 au (symmetry 1)
- E(HOMO) : -0.48271619 au (symmetry 3)
------------------------------------------
gap : 0.60255248 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.368 0.367
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.069933867876
@ Nuclear repulsion: 8.500000000000
@ Electronic energy: -468.569933867876
@ Final gradient norm: 0.000000689629
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0023 0.0076 -0.6132 0.7401 0.1834 0.1023
2 H :s -0.0004 -0.0005 -0.0035 0.0412 -0.0425 0.2541 -0.4212
3 H :s -0.0003 -0.0008 -0.0080 0.2338 -0.2137 0.4379 1.9042
4 H :s -0.0000 -0.0011 -0.0021 0.1728 -0.1894 3.2129 -0.1638
5 H :pz 0.0002 0.0003 0.0005 -0.0111 0.0069 0.0460 0.0422
6 H :pz -0.0010 -0.0003 -0.0015 -0.0035 0.0107 -0.1252 -0.3073
7 H :pz -0.0001 0.0002 -0.0016 -0.0071 -0.0135 0.6341 0.1276
11 H :dxx -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986
12 H :dyy -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986
13 H :dzz -0.0001 0.0001 -0.0003 -0.0025 -0.0009 0.1211 -0.1705
14 H :fxxz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098
15 H :fyyz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098
16 H :fzzz 0.0001 0.0001 0.0001 -0.0015 0.0006 0.0274 0.0112
17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0009 0.0040
18 Cl :s -0.0021 1.0051 -0.0024 0.0097 -0.0107 -0.0250 0.0637
19 Cl :s -0.0055 0.0166 0.0065 -0.8825 -0.3780 -0.3014 -0.0037
20 Cl :s -0.0010 -0.0093 0.0010 -0.0288 0.0274 0.5211 -1.2439
21 Cl :s 0.0036 0.0163 0.0017 0.0572 0.0040 0.0661 0.6288
22 Cl :s 0.0013 -0.0013 -0.0021 0.0713 -0.2120 -4.9341 2.5396
23 Cl :pz 0.0032 0.0035 -0.9890 -0.0121 0.0154 -0.1541 -0.3325
24 Cl :pz 0.0105 0.0227 0.0343 0.1729 -0.7890 -0.3422 -1.2955
25 Cl :pz -0.0063 -0.0152 -0.0220 0.0085 -0.0116 0.7965 2.3116
26 Cl :pz -0.0062 -0.0127 -0.0278 -0.0466 0.0341 -0.6268 -5.5439
27 Cl :pz -0.0024 -0.0054 -0.0072 -0.0358 0.0833 1.5186 2.3776
28 Cl :dxx 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670
29 Cl :dyy 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670
30 Cl :dzz 0.0005 -0.0010 0.0008 -0.0195 0.0372 0.0274 0.0201
31 Cl :dxx -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421
32 Cl :dyy -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421
33 Cl :dzz 0.0000 -0.0045 -0.0029 0.0147 -0.0359 -0.0575 -0.1399
34 Cl :dxx 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887
35 Cl :dyy 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887
36 Cl :dzz 0.0001 -0.0013 0.0010 -0.0133 0.0468 0.1592 -0.6618
37 Cl :fxxz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353
38 Cl :fyyz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353
39 Cl :fzzz 0.0002 0.0008 0.0011 0.0017 -0.0020 0.0126 0.0077
40 Cl :fxxz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976
41 Cl :fyyz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976
42 Cl :fzzz 0.0001 0.0002 0.0010 0.0037 -0.0053 0.1978 0.6743
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169
44 Cl :g500 0.0000 -0.0012 -0.0001 0.0023 -0.0057 0.0023 -0.0337
45 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169
47 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157
Orbital 8 9 10 11 12 13 14
1 H :s 0.1762 0.2373 -0.0000 -0.7340 0.3395 -1.7887 0.5266
2 H :s -0.3492 -0.3345 -0.0000 -0.3852 1.1815 -2.9691 2.0206
3 H :s -0.8936 -2.4040 -0.0000 4.0246 10.1506 -0.7813 18.1558
4 H :s 1.7010 -4.4752 0.0000 -0.1537 -0.8281 0.3950 3.3138
5 H :pz -0.0273 -0.0958 0.0000 -0.5389 -0.2112 0.6797 -0.1798
6 H :pz -0.0357 0.2875 -0.0000 1.7410 1.2694 -3.4668 1.4320
7 H :pz -0.8384 -1.7327 -0.0000 -1.2789 3.8643 -0.5862 8.7182
8 H :dxx -0.0038 -0.0033 -0.0013 -0.0086 0.0038 -0.0159 0.0077
9 H :dyy -0.0038 -0.0033 0.0013 -0.0086 0.0038 -0.0159 0.0077
10 H :dzz -0.0053 -0.0100 -0.0000 -0.0230 0.0145 -0.0513 0.0235
11 H :dxx -0.0625 -0.0638 0.0026 -0.1178 0.1066 -0.5651 0.1455
12 H :dyy -0.0625 -0.0638 -0.0026 -0.1178 0.1066 -0.5651 0.1455
13 H :dzz -0.1494 -0.1408 -0.0000 -0.3461 0.4309 -0.8608 0.8323
14 H :fxxz -0.0127 -0.0305 -0.0005 -0.1938 -0.0722 0.2330 -0.0598
15 H :fyyz -0.0127 -0.0305 0.0005 -0.1938 -0.0722 0.2330 -0.0598
16 H :fzzz -0.0168 -0.0491 0.0000 -0.2191 -0.0576 0.2384 -0.0118
17 Cl :s -0.0121 0.0081 -0.0000 -0.0046 0.0257 -0.0005 -0.0194
18 Cl :s -0.2107 0.1384 0.0000 -0.0859 0.4877 0.0009 -0.3897
19 Cl :s -0.4194 0.0699 0.0000 -0.3234 1.8140 0.0856 -1.5161
20 Cl :s 4.0265 -3.8045 -0.0000 2.5066 -8.5997 -0.7174 11.0176
21 Cl :s 0.5221 1.4496 0.0000 -1.6519 2.0207 4.1498 -22.7048
22 Cl :s -14.1433 16.3192 0.0000 -5.4216 14.6923 -0.2299 -19.1075
23 Cl :pz 0.0131 0.5188 0.0000 -0.0628 -0.0740 -0.8604 -0.1485
24 Cl :pz 0.3481 2.2680 0.0000 -0.0716 0.1846 -2.7764 -0.0540
25 Cl :pz -0.0819 -2.8986 0.0000 0.7922 1.3424 6.5398 1.6360
26 Cl :pz -1.0128 4.1259 -0.0000 -2.5614 2.9657 -19.7574 8.4618
27 Cl :pz 0.8697 -3.9247 0.0000 1.4967 0.6418 1.7751 3.2181
28 Cl :dxx 0.0847 -0.1102 -0.0682 0.1048 -0.2626 0.0347 0.1792
29 Cl :dyy 0.0847 -0.1102 0.0682 0.1048 -0.2626 0.0347 0.1792
30 Cl :dzz 0.1826 -0.0595 0.0000 -0.0909 -0.1979 -0.0709 0.2818
31 Cl :dxx 0.5602 -0.5351 -0.0520 0.2770 -1.0924 -0.2270 1.6644
32 Cl :dyy 0.5602 -0.5351 0.0520 0.2770 -1.0924 -0.2270 1.6644
33 Cl :dzz 0.5771 -0.3766 -0.0000 0.7790 -1.5771 0.4777 0.6490
34 Cl :dxx 2.1422 -2.2031 -0.4876 1.2307 -3.4800 -0.3119 3.1947
35 Cl :dyy 2.1422 -2.2031 0.4876 1.2307 -3.4800 -0.3119 3.1947
36 Cl :dzz 2.6163 -1.1332 0.0000 -0.0157 -5.9233 1.8973 -1.0476
37 Cl :fxxz 0.0030 -0.0239 -0.0006 0.0299 0.0206 0.0746 0.0073
38 Cl :fyyz 0.0030 -0.0239 0.0006 0.0299 0.0206 0.0746 0.0073
39 Cl :fzzz -0.0136 -0.0265 0.0000 -0.0301 0.0491 0.0228 0.0825
40 Cl :fxxz 0.0287 -0.6654 0.0094 0.2936 0.2471 2.1829 0.1246
41 Cl :fyyz 0.0287 -0.6654 -0.0094 0.2936 0.2471 2.1829 0.1246
42 Cl :fzzz -0.0496 -0.7844 0.0000 0.3926 0.6248 1.7255 0.6945
43 Cl :g500 0.0257 -0.0252 0.0083 0.0209 -0.0716 0.0098 0.0536
44 Cl :g500 0.0513 -0.0504 -0.0000 0.0418 -0.1431 0.0197 0.1072
45 Cl :g500 0.0648 -0.0653 0.0063 0.0071 -0.1116 -0.0282 0.1647
46 Cl :g500 0.0257 -0.0252 -0.0083 0.0209 -0.0716 0.0098 0.0536
47 Cl :g500 0.0648 -0.0653 -0.0063 0.0071 -0.1116 -0.0282 0.1647
48 Cl :g500 0.0484 -0.0322 0.0000 -0.0148 -0.0736 0.0184 0.0597
Orbital 15
11 H :dxx -0.0358
12 H :dyy 0.0358
28 Cl :dxx -0.4557
29 Cl :dyy 0.4557
31 Cl :dxx 0.7954
32 Cl :dyy -0.7954
34 Cl :dxx 0.5176
35 Cl :dyy -0.5176
40 Cl :fxxz 0.0433
41 Cl :fyyz -0.0433
43 Cl :g500 -0.1482
45 Cl :g500 -0.1474
46 Cl :g500 0.1482
47 Cl :g500 0.1474
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311
2 H :px -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427
3 H :px -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780
4 H :dxz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098
5 H :dxz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713
6 H :fxxx 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
7 H :fxyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
8 H :fxzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182
9 Cl :px 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317
10 Cl :px -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882
11 Cl :px 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545
12 Cl :px 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108
13 Cl :px 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296
14 Cl :dxz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377
15 Cl :dxz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807
16 Cl :dxz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979
17 Cl :fxxx -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
18 Cl :fxyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
19 Cl :fxzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005
20 Cl :fxxx -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
21 Cl :fxyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
22 Cl :fxzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527
23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318
Orbital 8 9 10 11 12
1 H :px -0.0000 0.0398 2.2081 -0.6698 -1.1398
2 H :px 0.0000 -0.3824 -8.5101 2.5735 5.0831
3 H :px 0.0000 -2.6527 1.6025 -0.7008 2.4022
4 H :dxz -0.0000 0.0225 -0.0366 0.0013 -0.1518
5 H :dxz 0.0000 -0.8843 0.2815 -0.1220 2.9111
6 H :fxxx 0.0005 0.0048 0.8278 -0.2459 -0.4018
7 H :fxyy -0.0015 0.0048 0.8278 -0.2459 -0.4018
8 H :fxzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890
9 Cl :px 0.0000 0.0508 0.1718 1.0211 1.0163
10 Cl :px 0.0000 0.0762 0.9390 4.6643 3.3071
11 Cl :px -0.0000 -0.5415 -2.2297 -11.4337 -4.0229
12 Cl :px -0.0000 2.7235 6.3150 30.7861 1.8491
13 Cl :px -0.0000 0.2424 -0.8203 -2.6274 -1.1795
14 Cl :dxz -0.0000 0.2736 -0.4331 0.1679 0.5619
15 Cl :dxz 0.0000 -0.6275 0.7170 -0.3370 -0.0749
16 Cl :dxz -0.0000 -1.9644 0.1686 -0.1936 1.6166
17 Cl :fxxx 0.0217 0.0012 -0.0248 -0.1867 -0.0203
18 Cl :fxyy -0.0650 0.0012 -0.0248 -0.1867 -0.0203
19 Cl :fxzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242
20 Cl :fxxx -0.2168 -0.4107 -0.9698 -4.1637 -0.4478
21 Cl :fxyy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478
22 Cl :fxzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356
23 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461
24 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461
25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311
2 H :py -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427
3 H :py -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780
4 H :dyz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098
5 H :dyz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713
6 H :fxxy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
7 H :fyyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185
8 H :fyzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182
9 Cl :py 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317
10 Cl :py -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882
11 Cl :py 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545
12 Cl :py 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108
13 Cl :py 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296
14 Cl :dyz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377
15 Cl :dyz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807
16 Cl :dyz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979
17 Cl :fxxy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
18 Cl :fyyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047
19 Cl :fyzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005
20 Cl :fxxy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
21 Cl :fyyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034
22 Cl :fyzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527
23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384
25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318
Orbital 8 9 10 11 12
1 H :py -0.0000 0.0398 2.2081 -0.6698 -1.1398
2 H :py 0.0000 -0.3824 -8.5101 2.5735 5.0831
3 H :py 0.0000 -2.6527 1.6025 -0.7008 2.4022
4 H :dyz -0.0000 0.0225 -0.0366 0.0013 -0.1518
5 H :dyz 0.0000 -0.8843 0.2815 -0.1220 2.9111
6 H :fxxy -0.0015 0.0048 0.8278 -0.2459 -0.4018
7 H :fyyy 0.0005 0.0048 0.8278 -0.2459 -0.4018
8 H :fyzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890
9 Cl :py 0.0000 0.0508 0.1718 1.0211 1.0163
10 Cl :py 0.0000 0.0762 0.9390 4.6643 3.3071
11 Cl :py -0.0000 -0.5415 -2.2297 -11.4337 -4.0229
12 Cl :py -0.0000 2.7235 6.3150 30.7861 1.8491
13 Cl :py -0.0000 0.2424 -0.8203 -2.6274 -1.1795
14 Cl :dyz -0.0000 0.2736 -0.4331 0.1679 0.5619
15 Cl :dyz 0.0000 -0.6275 0.7170 -0.3370 -0.0749
16 Cl :dyz -0.0000 -1.9644 0.1686 -0.1936 1.6166
17 Cl :fxxy -0.0650 0.0012 -0.0248 -0.1867 -0.0203
18 Cl :fyyy 0.0217 0.0012 -0.0248 -0.1867 -0.0203
19 Cl :fyzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242
20 Cl :fxxy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478
21 Cl :fyyy -0.2168 -0.4107 -0.9698 -4.1637 -0.4478
22 Cl :fyzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356
23 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461
24 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461
25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0026 0.0106 -0.0225 -0.1509 0.0000 -0.0026 -0.0679
2 H :dxy -0.0052 -0.0717 0.1077 1.3750 0.0000 0.0084 0.2352
3 H :fxyz 0.0009 0.0032 -0.0248 0.0203 0.0000 -0.0108 -0.1098
4 Cl :dxy 0.1363 -0.9114 -0.1204 -0.1158 0.0000 -0.3724 0.0501
5 Cl :dxy 0.1040 1.5908 0.1961 0.1967 -0.0000 -2.4765 0.1669
6 Cl :dxy 0.9753 1.0352 0.0795 -0.3141 0.0000 -0.6117 -0.0149
7 Cl :fxyz 0.0012 -0.0026 0.0960 -0.0431 0.0000 0.0355 1.0741
8 Cl :fxyz -0.0188 0.0865 -0.9973 0.8055 -0.0000 -0.0154 -0.4951
9 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 -0.2887 0.4420 0.0162
10 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 0.2887 0.4420 0.0162
11 Cl :g500 -0.0126 -0.2947 -0.0299 -0.0404 0.0000 0.3427 -0.3112
Orbital 8 9 10
1 H :dxy 0.0297 0.1300 -1.2578
2 H :dxy -0.7366 0.6503 0.8637
3 H :fxyz -0.0685 1.2961 0.2181
4 Cl :dxy -0.0045 -0.2266 0.0460
5 Cl :dxy -0.3610 0.7103 -0.2318
6 Cl :dxy 0.1015 -0.0301 -0.1531
7 Cl :fxyz 0.5809 0.5049 -0.0616
8 Cl :fxyz -0.7140 0.3036 0.2872
9 Cl :g500 -0.0489 -0.0459 0.0233
10 Cl :g500 -0.0489 -0.0459 0.0233
11 Cl :g500 0.7645 -0.6075 -0.0221
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8333
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5671
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0356
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0317
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0317
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 : -460.2928986322260130
Iter. 1: Coupled cluster CC2 energy : -460.2928731005814029
Iter. 2: Coupled cluster CC2 energy : -460.2933923666619762
Iter. 3: Coupled cluster CC2 energy : -460.2934514439946838
Iter. 4: Coupled cluster CC2 energy : -460.2934453434352235
Iter. 5: Coupled cluster CC2 energy : -460.2934450290582049
Iter. 6: Coupled cluster CC2 energy : -460.2934452251170683
Iter. 7: Coupled cluster CC2 energy : -460.2934451976336163
Iter. 8: Coupled cluster CC2 energy : -460.2934451950510493
CC2 energy converged to within 0.10D-07 is -460.293445195051
Final 2-norm of the CC vector function: 7.24136553D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0699338679
Total MP2 energy: -460.2928986322
Total CC2 energy: -460.2934451951
+--------------------------------------------+
! 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. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5199064066 14.1473729819
2 0.5240256209 14.2594625063
3 0.5663664362 15.4116146999
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.773538788498740
@@ 1 2 -459.769419574147889
@@ 1 3 -459.727078758821506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5963 %
Double Excitation Contribution : 2.4037 %
||T1||/||T2|| : 6.3721
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 | | 0.695129 |
| 3 3 | 1 1 | 110 | | -0.695129 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047934 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5904 %
Double Excitation Contribution : 3.4096 %
||T1||/||T2|| : 5.3225
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 | | 0.910904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.041809 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038800 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.049680 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038800 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.049680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5614 %
Double Excitation Contribution : 2.4386 %
||T1||/||T2|| : 6.3251
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 | | -0.693564 |
| 3 3 | 2 1 | 111 | | 0.693564 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.009179 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.007974 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013272 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.007679 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.008352 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008602 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.008383 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011764 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008293 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.008286 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.012864 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.007143 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.007922 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.008662 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.006672 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.009179 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.007974 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013272 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.007679 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.008352 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008602 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.008383 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011764 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008293 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.008286 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.012864 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.007143 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.007922 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.008662 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.006672 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.022685 |
| 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.006815 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014886 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009382 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.024869 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.013769 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.007724 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.018429 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.006347 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011153 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.017501 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | 6528 | -0.006296 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.017501 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | 6304 | -0.006263 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009322 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | 6194 | 0.006263 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009322 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | 6086 | 0.006296 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.022685 |
| 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.006815 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014886 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009382 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.024869 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.013769 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.007724 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.018429 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.006347 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011153 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.007792 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.024553 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.010238 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.009418 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.008790 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.009335 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.010963 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.015322 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.007246 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.009141 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.008408 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009515 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | 10234 | 0.006536 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.026735 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012377 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013206 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.016158 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.007454 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.009110 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.013402 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.018275 |
| 4 1 3 2 | 1 8 1 1 | 90 54 | 12837 | 0.006923 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.018774 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.007792 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.024553 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.010238 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.009418 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.026735 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012377 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013206 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.016158 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.008790 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.009335 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.010963 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.015322 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.007246 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.009141 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.008408 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009515 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | 15933 | -0.006536 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.018774 |
| 1 4 3 2 | 8 1 1 1 | 65 47 | 15955 | -0.006923 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.007454 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.009110 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.013402 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.018275 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014117 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007874 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.007925 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.009165 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014117 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007874 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.007925 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.009165 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012726 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008888 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008888 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.006246
--------------------------
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. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4809621636 13.0876462242
2 0.4884544575 13.2915219108
3 0.5074983576 13.8097327943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.812483031451279
@@ 1 2 -459.804990737598303
@@ 1 3 -459.785946837462120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2729 %
Double Excitation Contribution (+/-): 0.2219 % / 0.5051 %
||T1||/||T2|| : 11.6850
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 | | 0.654000 |
| 1 1 | 2 2 | 45 | | 0.289943 |
| 1 1 | 3 2 | 46 | | 0.270327 |
| 1 1 | 4 2 | 47 | | 0.295602 |
| 2 2 | 1 1 | 87 | | -0.301164 |
| 2 2 | 2 1 | 88 | | 0.247698 |
| 3 3 | 1 1 | 110 | | -0.301164 |
| 3 3 | 2 1 | 111 | | 0.247698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004727 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.007992 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.003645 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.007240 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.012617 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010445 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.008044 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.004177 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.003832 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.003436 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.006636 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.004549 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.003541 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005521 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.003935 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.005520 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005058 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004679 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.006794 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009224 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007640 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.006062 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.006474 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003656 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.003580 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005827 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.003734 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007640 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013939 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004339 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.005011 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | -0.003800 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006373 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004495 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005244 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006493 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012164 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.016785 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003926 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008666 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007445 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007575 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.007211 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004900 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004782 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004993 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.003485 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003616 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004129 |
| 2 1 2 1 | 1 6 1 2 | 87 49 | (-) 3790 | -0.003428 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.006140 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004396 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003895 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003620 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007640 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013939 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004339 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.005011 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | -0.003800 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006373 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004495 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005244 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006493 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012164 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.016785 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003926 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008666 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007445 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007575 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.007211 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004900 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004782 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004993 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.003485 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003616 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004129 |
| 3 1 3 1 | 1 6 1 2 | 110 49 | (-) 6044 | -0.003428 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.006140 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004396 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003895 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003620 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.004518 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005221 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.012955 |
| 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004431 |
| 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004431 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.004518 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005221 |
| 2 2 1 1 | 2 1 2 1 | 25 1 | (-) 9079 | 0.003527 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003498 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003747 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | -0.004867 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.005080 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004598 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.004074 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | 0.004867 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.004598 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.004129 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.004074 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.005637 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.003921 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.005637 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.003921 |
| 4 1 3 2 | 2 5 1 1 | 91 51 | (+) 12924 | -0.003634 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.003535 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.003634 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.003535 |
| 3 3 1 1 | 2 1 2 1 | 25 1 | (-) 14129 | 0.003527 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003498 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003747 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | 0.004867 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.004598 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.004129 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.004074 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | 0.004867 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.005080 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.004598 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.004074 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.005637 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.003921 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005637 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.003921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.003411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3385 %
Double Excitation Contribution (+/-): 0.2598 % / 0.4017 %
||T1||/||T2|| : 12.2544
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 | | 0.226048 |
| 1 1 | 3 2 | 46 | | 0.216642 |
| 2 2 | 1 1 | 87 | | 0.620815 |
| 2 2 | 2 1 | 88 | | 0.204697 |
| 3 3 | 1 1 | 110 | | 0.620815 |
| 3 3 | 2 1 | 111 | | 0.204697 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.026776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.1962 % / 0.5830 %
||T1||/||T2|| : 11.2838
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 | | -0.698229 |
| 3 3 | 1 1 | 110 | | 0.698229 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
*******************************************************************************
--------------------------
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 0.3545107635 9.6467285920
2 0.4360503779 11.8655343685
3 0.4855193851 13.2116545303
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.938934431556277
@@ 2 2 -459.857394817129943
@@ 2 3 -459.807925809915560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8542 %
Double Excitation Contribution : 3.1458 %
||T1||/||T2|| : 5.5488
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 | | 0.941473 |
| 1 2 | 4 1 | 50 | | 0.222584 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067048 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2432 %
Double Excitation Contribution : 2.7568 %
||T1||/||T2|| : 5.9392
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 | | -0.197284 |
| 1 2 | 2 1 | 48 | | 0.585824 |
| 1 2 | 3 1 | 49 | | 0.726136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.042400 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.033850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9125 %
Double Excitation Contribution : 3.0875 %
||T1||/||T2|| : 5.6026
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 | | 0.762453 |
| 1 2 | 3 1 | 49 | | -0.607894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.046350 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.048398 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.042141 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.056018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
*******************************************************************************
--------------------------
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 0.3380957216 9.2000525806
2 0.4046419429 11.0108673744
3 0.4770690180 12.9817083434
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.955349473435547
@@ 2 2 -459.888803252200660
@@ 2 3 -459.816376177053371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0988 %
Double Excitation Contribution (+/-): 0.2408 % / 0.6604 %
||T1||/||T2|| : 10.4863
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 | | 0.897358 |
| 1 2 | 2 1 | 48 | | 0.242232 |
| 1 2 | 4 1 | 50 | | 0.292889 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.028410 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.020328 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.023983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2833 %
Double Excitation Contribution (+/-): 0.1843 % / 0.5325 %
||T1||/||T2|| : 11.7694
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 | | -0.336602 |
| 1 2 | 2 1 | 48 | | 0.484342 |
| 1 2 | 3 1 | 49 | | 0.760685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004162 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004904 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.005622 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.003668 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008415 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.006583 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004211 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.006333 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.003599 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.004791 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006667 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009561 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004285 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.003747 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005084 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.008474 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004029 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007336 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004176 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004705 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.012377 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006822 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006010 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003948 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004107 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006174 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013312 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.006906 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.004064 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.005150 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.005933 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004172 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.007425 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006264 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.011707 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004462 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.003633 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006397 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005660 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.003489 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004257 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004611 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004173 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004077 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005070 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | 0.003867 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004355 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | 0.003642 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004702 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.003792 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004760 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004438 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006218 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.003785 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004692 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.005909 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.006871 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004006 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004606 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003650 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006185 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005523 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009371 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.004032 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.003559 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.003910 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.003428 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005373 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.003825 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.003409 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004995 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.013115 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006396 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006355 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.010143 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.013525 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005961 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006973 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005750 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006238 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.008206 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.005204 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005566 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.010787 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010068 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005335 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.003410 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005708 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004480 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004165 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004769 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007498 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003948 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.003727 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.003567 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.003565 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004637 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004159 |
| 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.003486 |
| 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | 0.003572 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.005833 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.003963 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.005811 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.011014 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.003458 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.003966 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.004735 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004588 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005660 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004156 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.003489 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004487 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.003387 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.005933 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004172 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.007425 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006264 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.011707 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.003963 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005811 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.003633 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006397 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004994 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005423 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.003407 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004383 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.003765 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003948 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.003989 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004462 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004176 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.004303 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.003482 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.003463 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003631 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003386
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 : 99.0775 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6781 %
||T1||/||T2|| : 10.3637
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 | | 0.812517 |
| 1 2 | 3 1 | 49 | | -0.549860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021385 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023963 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019209
*******************************************************************************
--------------------------
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 0.3545107635 9.6467285920
2 0.4360503779 11.8655343685
3 0.4855193851 13.2116545303
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.938934431556277
@@ 3 2 -459.857394817129943
@@ 3 3 -459.807925809915560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8542 %
Double Excitation Contribution : 3.1458 %
||T1||/||T2|| : 5.5488
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 | | 0.941473 |
| 1 3 | 4 1 | 61 | | 0.222584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052938 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2432 %
Double Excitation Contribution : 2.7568 %
||T1||/||T2|| : 5.9392
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 | | -0.197284 |
| 1 3 | 2 1 | 59 | | 0.585824 |
| 1 3 | 3 1 | 60 | | 0.726136 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.033850 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.042400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9125 %
Double Excitation Contribution : 3.0875 %
||T1||/||T2|| : 5.6026
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 | | 0.762453 |
| 1 3 | 3 1 | 60 | | -0.607894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.042141 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.046350 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.056018 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.048398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
*******************************************************************************
--------------------------
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 0.3380957216 9.2000525806
2 0.4046419429 11.0108673744
3 0.4770690180 12.9817083434
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.955349473435547
@@ 3 2 -459.888803252200603
@@ 3 3 -459.816376177053314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0988 %
Double Excitation Contribution (+/-): 0.2408 % / 0.6604 %
||T1||/||T2|| : 10.4863
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 | | 0.897358 |
| 1 3 | 2 1 | 59 | | 0.242232 |
| 1 3 | 4 1 | 61 | | 0.292889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.023983 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.028410 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.020328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2833 %
Double Excitation Contribution (+/-): 0.1843 % / 0.5325 %
||T1||/||T2|| : 11.7694
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 | | -0.336602 |
| 1 3 | 2 1 | 59 | | 0.484342 |
| 1 3 | 3 1 | 60 | | 0.760685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004162 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004904 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.003633 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006397 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.003963 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005811 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.003825 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.003409 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004995 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.013525 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006973 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006238 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.013115 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006396 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006355 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.008206 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.005204 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005566 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009561 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004285 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005084 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.010787 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010068 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005335 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.003410 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005708 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004480 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004588 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006010 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003948 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004107 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.003565 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004637 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004159 |
| 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.003486 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.006871 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.006333 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.005933 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004172 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.007425 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006264 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.011707 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004462 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004006 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004606 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003650 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006185 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005523 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009371 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.004032 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.003559 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.003910 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.003428 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005373 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.005933 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004172 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.007425 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006264 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.011707 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004156 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004487 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.003387 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.005622 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.003668 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.008415 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.006583 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004211 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.003599 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.004791 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.011014 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.003458 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.003966 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.004735 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.008474 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004029 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007336 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004176 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004705 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013312 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007498 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003948 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.012377 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006822 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.006906 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.004064 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.005150 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.003633 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006397 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.003727 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.003567 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004257 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004611 |
| 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | 0.003867 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | 0.003642 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004173 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004077 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004702 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.003792 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004760 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004438 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006218 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.003785 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004692 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.005833 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.003963 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.005811 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004462 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.003489 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003948 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004176 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005660 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.003407 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005750 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.003747 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004769 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003948 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.004303 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004994 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005961 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.003482 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004355 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.005909 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.003765 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.003463 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003631 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.003989 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.010143 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006667 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006174 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005660 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005423 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005070 |
| 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | -0.003572 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004165 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.003489 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003386
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 : 99.0775 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6781 %
||T1||/||T2|| : 10.3637
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 | | 0.812517 |
| 1 3 | 3 1 | 60 | | -0.549860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023963 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028484 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019209
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5199064536 14.1473742629
2 0.5235074080 14.2453612169
3 0.5624735172 15.3056829847
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.773538741422954
@@ 4 2 -459.769937787012509
@@ 4 3 -459.730971677840728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0866 %
Double Excitation Contribution : 2.9134 %
||T1||/||T2|| : 5.7727
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 | | 0.693302 |
| 3 2 | 1 1 | 23 | | 0.693321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044887 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050728 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044886 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2355 %
Double Excitation Contribution : 2.7645 %
||T1||/||T2|| : 5.9307
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 | | 0.693456 |
| 3 2 | 1 1 | 23 | | -0.693448 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042349 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042349 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042349 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5390 %
Double Excitation Contribution : 2.4610 %
||T1||/||T2|| : 6.2956
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 | | 0.692539 |
| 3 2 | 2 1 | 24 | | -0.692554 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007541 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007541 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010240 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009422 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010240 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009421 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008830 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009426 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.010884 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.026862 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.007332 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012445 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008370 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013212 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006514 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.016094 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.026862 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012445 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.013212 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.016094 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.026862 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.013211 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012444 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.016094 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008829 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008370 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009425 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.010884 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.026861 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013211 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.007332 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006514 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012444 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.016094 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.013338 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.013338 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007634 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.013338 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007634 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007634 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007634 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.013338 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014077 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007868 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.008154 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008466 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015512 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008094 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010203 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.008232 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011626 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012714 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016314 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008607 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010413 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.007723 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012702 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008345 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.007195 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014076 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007869 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.007897 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.009137 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009029 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.008068 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.007898 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.007830 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008520 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009137 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.006593 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012702 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007113 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.007898 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.009137 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.007913 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013106 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014077 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.007568 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007869 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.024414 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008094 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010565 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011868 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012702 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010825 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.009046 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.006837 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012702 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011401 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009028 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.007913 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.007829 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008520 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009137 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.006593 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011401 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013106 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014076 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.007568 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007869 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015513 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008094 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010202 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012702 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016313 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010413 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.007723 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012702 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007113 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.008153 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.008067 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007897 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.024416 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008094 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010564 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011867 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012702 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008466 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.008232 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011626 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012713 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010823 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008607 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.009046 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.006837 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012702 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008345 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.007195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.006275
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5074987702 13.8097440228
2 0.5246545780 14.2765772997
3 0.5363691434 14.5953468388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.785946424819883
@@ 4 2 -459.768790617042896
@@ 4 3 -459.757076051673891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5830 %
||T1||/||T2|| : 11.2840
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 | | 0.698229 |
| 3 2 | 1 1 | 23 | | 0.698229 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019640 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1054 %
Double Excitation Contribution (+/-): 0.2038 % / 0.6907 %
||T1||/||T2|| : 10.5255
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 | | 0.700096 |
| 3 2 | 1 1 | 23 | | -0.700095 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024370 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.1388 % / 0.4591 %
||T1||/||T2|| : 12.8931
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 | | 0.693862 |
| 3 2 | 2 1 | 24 | | 0.693867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003645 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003644 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005031 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004599 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005031 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004599 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003494 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004097 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007458 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004448 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004518 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004706 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005087 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012518 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.006042 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003608 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005713 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007310 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005087 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012518 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003607 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005713 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.006042 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007310 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003493 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004097 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007457 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004518 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004706 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004448 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003508 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005029 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004861 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003829 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.006617 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003776 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006831 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.006616 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004673 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003776 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003608 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003607 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004861 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003508 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005029 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006842 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.003907 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007473 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003339 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004245 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004104 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004956 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.003906 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004405 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005500 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003900 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006056 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006347 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003689 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004260 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003223 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005140 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003856 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003216 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004117 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003561 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006305 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003415 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004350 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005378 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.003837 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.003887 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.003839 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.004033 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004164 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | 0.003289 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004516 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003207 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006291 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003210 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.003876 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006358 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006066 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006956 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003668 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003912 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.012018 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003325 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003771 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005460 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004375 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004925 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003659 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004331 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004350 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.003875 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.003838 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.004033 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004164 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | -0.003290 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004516 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003208 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004331 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006357 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006066 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006955 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003668 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003912 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006307 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007475 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003339 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004956 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006291 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004245 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006346 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004103 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003414 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005140 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003856 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003210 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006841 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.003907 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005377 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.003836 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.003887 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.012021 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003325 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003771 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005460 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004375 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.003905 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004404 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005500 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003899 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006056 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004925 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003689 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004259 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003223 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003659 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003216 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004117 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
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 : -460.2934451950510493
Iter. 1: Coupled cluster CCSD energy : -460.3068769846211126
Iter. 2: Coupled cluster CCSD energy : -460.3110675119323218
Iter. 3: Coupled cluster CCSD energy : -460.3110908118959514
Iter. 4: Coupled cluster CCSD energy : -460.3110774955068791
Iter. 5: Coupled cluster CCSD energy : -460.3110777858630627
Iter. 6: Coupled cluster CCSD energy : -460.3110774508589316
Iter. 7: Coupled cluster CCSD energy : -460.3110778590917107
Iter. 8: Coupled cluster CCSD energy : -460.3110778673928394
CCSD energy converged to within 0.10D-07 is -460.311077867393
Final 2-norm of the CC vector function: 2.17493181D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.2934451951
Total CCSD energy: -460.3110778674
+--------------------------------------------+
! 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 0.5166443465 14.0586078116
2 0.5197917234 14.1442522951
3 0.5614819926 15.2787022288
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.794433520925963
@@ 1 2 -459.791286143975412
@@ 1 3 -459.749595874749104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6489 %
Double Excitation Contribution : 3.3511 %
||T1||/||T2|| : 5.3704
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 | | 0.691404 |
| 3 3 | 1 1 | 110 | | -0.691404 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054374 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196620
Printed all double excitations greater than 0.036612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2868 %
Double Excitation Contribution : 4.7132 %
||T1||/||T2|| : 4.4963
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 | | 0.904206 |
| 1 1 | 4 2 | 47 | | 0.202819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.048335 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.048754 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.048754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4472 %
Double Excitation Contribution : 3.5528 %
||T1||/||T2|| : 5.2103
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 | | -0.689328 |
| 3 3 | 2 1 | 111 | | 0.689328 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.011789 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.010205 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.017224 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009141 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.009175 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.007639 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008847 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011968 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008943 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.007722 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014391 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.007885 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.010621 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009120 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.007889 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.011789 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.010205 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.017224 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009141 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.009175 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.007639 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008847 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011968 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008943 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.007722 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014391 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.007885 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.010621 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009120 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.007889 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.028611 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015425 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009209 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.028304 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.016283 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009557 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022920 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012136 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019933 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019933 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009727 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009727 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.028611 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015425 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009209 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.028304 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.016283 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009557 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022920 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012136 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008358 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.029550 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013130 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.008907 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.012578 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009553 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.008917 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.011209 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.011110 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.015482 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.017218 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009314 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.011500 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.010680 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010498 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008435 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.031434 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016186 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.016031 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019617 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.009303 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008375 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.010321 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.015365 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022323 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.022297 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008358 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.029550 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013130 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.008907 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.012578 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009553 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.031434 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016186 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.016031 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019617 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.008917 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.011209 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.011110 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.015482 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.017218 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009314 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.011500 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.010680 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010498 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008435 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.022297 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.009303 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008375 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.010321 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.015365 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022323 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.020166 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012016 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.012554 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012994 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.020166 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012016 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.012554 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012994 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008517 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017414 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008857 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008857 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012310 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012310 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008517 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.007540
--------------------------
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 0.4773626023 12.9896971783
2 0.4866276360 13.2418115707
3 0.5053252861 13.7506005107
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.833715265107060
@@ 1 2 -459.824450231382173
@@ 1 3 -459.805752581305967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9729 %
Double Excitation Contribution (+/-): 0.2353 % / 0.7917 %
||T1||/||T2|| : 9.8166
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 | | 0.685931 |
| 1 1 | 2 2 | 45 | | 0.297759 |
| 1 1 | 3 2 | 46 | | 0.301894 |
| 1 1 | 4 2 | 47 | | 0.318577 |
| 2 2 | 1 1 | 87 | | -0.210362 |
| 2 2 | 2 1 | 88 | | 0.258949 |
| 3 3 | 1 1 | 110 | | -0.210362 |
| 3 3 | 2 1 | 111 | | 0.258949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004650 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.008909 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.008243 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.015107 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010409 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010454 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005380 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005080 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004366 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.006964 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.005995 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004506 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.007354 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.005856 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004099 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008034 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004587 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006594 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005713 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007275 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011298 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008700 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007037 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008216 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.004125 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004550 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.004649 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.007360 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004462 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007134 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.015695 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005018 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006992 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008085 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004754 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007144 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004067 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008998 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013636 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017294 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.012089 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007765 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008624 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.007123 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.005315 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004510 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005319 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005758 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004675 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.006905 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004629 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004443 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007134 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.015695 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005018 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006992 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008085 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004754 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007144 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004067 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008998 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013636 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017294 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.012089 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007765 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008624 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.007123 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.005315 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004510 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005319 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005758 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004675 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.006905 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004629 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004443 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006052 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.010312 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006052 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004237 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004572 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007273 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004141 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004772 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.005623 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.004784 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004904 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006132 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004202 |
| 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004291 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005270 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.004610 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.005623 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.004675 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.004610 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009608 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004283 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004311 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004697 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005570 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009608 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004311 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004697 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005570 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.004184 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.004184 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004237 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004572 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.005623 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.004675 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.004610 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007273 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004141 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004772 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.005623 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.004784 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004904 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006132 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004202 |
| 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004291 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005270 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.004610 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009608 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005570 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004311 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004697 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009608 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004283 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004311 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004697 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.004054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1873 %
Double Excitation Contribution (+/-): 0.2948 % / 0.5179 %
||T1||/||T2|| : 11.0475
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 | | 0.653039 |
| 3 3 | 1 1 | 110 | | 0.653039 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.031140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0144 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8023 %
||T1||/||T2|| : 10.0231
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 | | -0.697118 |
| 3 3 | 1 1 | 110 | | 0.697118 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019855
*******************************************************************************
--------------------------
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 0.3532933176 9.6136002045
2 0.4324196109 11.7667361732
3 0.4828942977 13.1402222666
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.957784549776193
@@ 2 2 -459.878658256452695
@@ 2 3 -459.828183569726207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0536 %
Double Excitation Contribution : 3.9464 %
||T1||/||T2|| : 4.9335
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 | | 0.932659 |
| 1 2 | 4 1 | 50 | | 0.230276 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.070117 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.051272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1403 %
Double Excitation Contribution : 3.8597 %
||T1||/||T2|| : 4.9909
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 | | -0.210882 |
| 1 2 | 2 1 | 48 | | 0.565027 |
| 1 2 | 3 1 | 49 | | 0.730555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.052302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9486 %
Double Excitation Contribution : 4.0514 %
||T1||/||T2|| : 4.8665
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 | | 0.768277 |
| 1 2 | 3 1 | 49 | | -0.591057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.047779 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.053453 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.045128 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.061743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040256
*******************************************************************************
--------------------------
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 0.3367591489 9.1636825878
2 0.4021427153 10.9428599327
3 0.4749695648 12.9245793167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.974318718460040
@@ 2 2 -459.908935152113997
@@ 2 3 -459.836108302559637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9219 %
Double Excitation Contribution (+/-): 0.2211 % / 0.8571 %
||T1||/||T2|| : 9.5787
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 | | 0.889909 |
| 1 2 | 2 1 | 48 | | 0.250948 |
| 1 2 | 4 1 | 50 | | 0.299910 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.030519 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.023805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.1813 % / 0.7470 %
||T1||/||T2|| : 10.3305
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 | | -0.346657 |
| 1 2 | 2 1 | 48 | | 0.472367 |
| 1 2 | 3 1 | 49 | | 0.763308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004442 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.003983 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004349 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006838 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004241 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.005345 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004100 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008409 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.006754 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004342 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.007548 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.005993 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.005827 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009586 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004354 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005265 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.010549 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009933 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006144 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005869 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004364 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.015683 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008596 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007145 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005660 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005405 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005724 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.015448 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.006737 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.005549 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003922 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006425 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004112 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008667 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006213 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014039 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006168 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004443 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008179 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006727 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004522 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004670 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004217 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004777 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004512 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004751 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004641 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004746 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006092 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004023 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005661 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006089 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007130 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.003936 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005223 |
| 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.003931 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004669 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007084 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005166 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010877 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.004958 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004356 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004125 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004555 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004287 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006784 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004276 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004125 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006144 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.013829 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006107 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007278 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009882 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014304 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005659 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007107 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005687 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006954 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.008934 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.005893 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006214 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.010339 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.009133 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006320 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004648 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.007887 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004811 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004248 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003860 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004276 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008451 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005660 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004206 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005617 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004799 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006208 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005211 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007841 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.012389 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.004513 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005387 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004614 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005849 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006727 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004820 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.003870 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005129 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.003940 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006425 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004112 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008667 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006213 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014039 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005211 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007841 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004443 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008179 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004648 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005583 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006197 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004465 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005025 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004364 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004362 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005660 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004672 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006168 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006144 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.004831 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004447 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004384 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8724 %
Double Excitation Contribution (+/-): 0.2291 % / 0.8985 %
||T1||/||T2|| : 9.3639
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 | | 0.815747 |
| 1 2 | 3 1 | 49 | | -0.541526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021260 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025224 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021238
*******************************************************************************
--------------------------
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 0.3532933176 9.6136002045
2 0.4324196109 11.7667361732
3 0.4828942977 13.1402222666
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.957784549776250
@@ 3 2 -459.878658256452752
@@ 3 3 -459.828183569726264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0536 %
Double Excitation Contribution : 3.9464 %
||T1||/||T2|| : 4.9335
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 | | 0.932659 |
| 1 3 | 4 1 | 61 | | 0.230276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.051272 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.070117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1403 %
Double Excitation Contribution : 3.8597 %
||T1||/||T2|| : 4.9909
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 | | -0.210882 |
| 1 3 | 2 1 | 59 | | 0.565027 |
| 1 3 | 3 1 | 60 | | 0.730555 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.052302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9486 %
Double Excitation Contribution : 4.0514 %
||T1||/||T2|| : 4.8665
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 | | 0.768277 |
| 1 3 | 3 1 | 60 | | -0.591057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.045128 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.047779 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.061743 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.053453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040256
*******************************************************************************
--------------------------
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 0.3367591489 9.1636825878
2 0.4021427153 10.9428599327
3 0.4749695648 12.9245793167
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.974318718460097
@@ 3 2 -459.908935152114054
@@ 3 3 -459.836108302559694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9219 %
Double Excitation Contribution (+/-): 0.2211 % / 0.8571 %
||T1||/||T2|| : 9.5787
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 | | 0.889909 |
| 1 3 | 2 1 | 59 | | 0.250948 |
| 1 3 | 4 1 | 61 | | 0.299910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.023805 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.030519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.1813 % / 0.7470 %
||T1||/||T2|| : 10.3305
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 | | -0.346657 |
| 1 3 | 2 1 | 59 | | 0.472367 |
| 1 3 | 3 1 | 60 | | 0.763308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004442 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004349 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006838 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004241 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004443 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008179 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005211 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007841 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004276 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004125 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006144 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014304 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007107 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006954 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.013829 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006107 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007278 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.008934 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.005893 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006214 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009586 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004354 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005265 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.010339 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.009133 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006320 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004648 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.007887 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004811 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004614 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005849 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007145 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005660 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005405 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005617 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004799 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007130 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.003983 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.007548 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006425 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004112 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008667 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006213 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014039 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006168 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005223 |
| 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.003931 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004669 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007084 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005166 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010877 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.004958 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004356 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004125 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004555 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004287 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006784 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006425 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004112 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008667 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006213 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014039 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004820 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.003870 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005129 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.003940 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.005345 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004100 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.008409 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.006754 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004342 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.005993 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.012389 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.004513 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005387 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.010549 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009933 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006144 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005869 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004364 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.015448 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003860 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008451 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005660 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.015683 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008596 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.006737 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.005549 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003922 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004443 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008179 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004206 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004522 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004670 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004217 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004751 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004641 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004746 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006092 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004023 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005661 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006208 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005211 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007841 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.003936 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006168 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004364 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005660 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006144 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004648 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006727 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004465 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005687 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004276 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005660 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.004831 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005583 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005659 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004447 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004512 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006089 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004362 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004384 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004672 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009882 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.005827 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005724 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006727 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006197 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004777 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004248 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.003854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8724 %
Double Excitation Contribution (+/-): 0.2291 % / 0.8985 %
||T1||/||T2|| : 9.3639
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 | | 0.815747 |
| 1 3 | 3 1 | 60 | | -0.541526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025224 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031373 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021238
*******************************************************************************
--------------------------
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 0.5166445766 14.0586140737
2 0.5202423034 14.1565131990
3 0.5564713309 15.1423551863
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.794433290798054
@@ 4 2 -459.790835564034467
@@ 4 3 -459.754606536515041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9991 %
Double Excitation Contribution : 4.0009 %
||T1||/||T2|| : 4.8984
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 | | 0.689075 |
| 3 2 | 1 1 | 23 | | 0.689075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049252 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.059131 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049252 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.059131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195958
Printed all double excitations greater than 0.040004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2059 %
Double Excitation Contribution : 3.7941 %
||T1||/||T2|| : 5.0356
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 | | 0.689436 |
| 3 2 | 1 1 | 23 | | -0.689436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046514 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046514 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046514 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2499 %
Double Excitation Contribution : 3.7501 %
||T1||/||T2|| : 5.0661
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 | | 0.687494 |
| 3 2 | 2 1 | 24 | | -0.687495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007885 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007885 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009855 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011217 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009855 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011217 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.008536 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011144 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011272 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.015131 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.032570 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.009394 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016561 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.010821 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.017587 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008431 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019790 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.032570 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016561 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017587 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019790 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.032570 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017587 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016561 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019790 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.008536 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011144 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.010821 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011272 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.015131 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.032570 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.017587 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.009394 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008431 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016561 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019790 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.007823 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009628 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015419 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.007823 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009628 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.007823 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009628 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.015419 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.015419 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.007823 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009628 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015419 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020588 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012164 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.007986 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012417 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016497 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010353 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.009130 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012151 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014410 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017615 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008458 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010525 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008051 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018046 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009074 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008069 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020588 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012164 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.012959 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012381 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.011722 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012959 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010534 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008570 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012381 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.007806 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018046 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.012959 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012381 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009188 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.010646 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017396 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020588 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009092 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012164 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032733 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014469 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014525 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018046 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009231 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018046 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013014 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.011722 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.010646 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010534 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008570 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012381 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.007806 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013014 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017396 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020588 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009092 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012164 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016497 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010353 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018046 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017615 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010525 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008051 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018046 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009188 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.007986 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012959 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032733 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014469 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014525 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018046 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012417 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.009130 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012151 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014410 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009231 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008458 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018046 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009074 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.007746
*******************************************************************************
--------------------------
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 0.5053235657 13.7505536974
2 0.5208000146 14.1716892946
3 0.5324234321 14.4879785740
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.805754301663114
@@ 4 2 -459.790277852764518
@@ 4 3 -459.778654435264286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8024 %
||T1||/||T2|| : 10.0227
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 | | 0.697119 |
| 3 2 | 1 1 | 23 | | 0.697119 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022177 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8252 %
Double Excitation Contribution (+/-): 0.1946 % / 0.9802 %
||T1||/||T2|| : 9.1718
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 | | 0.698654 |
| 3 2 | 1 1 | 23 | | -0.698654 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028513 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1563 %
Double Excitation Contribution (+/-): 0.1403 % / 0.7034 %
||T1||/||T2|| : 10.8412
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 | | 0.692888 |
| 3 2 | 2 1 | 24 | | 0.692888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003854 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003854 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005430 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005723 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005430 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005723 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004490 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004787 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004009 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008285 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005614 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004971 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005395 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004939 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016402 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008414 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003843 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.008266 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009456 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004939 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016402 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003843 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.008266 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008414 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009456 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004490 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004787 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004009 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008285 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004971 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005395 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005614 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005562 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.005060 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004145 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004919 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003962 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004878 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004145 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004919 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003962 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.007979 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004158 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006588 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.007979 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005050 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004158 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.005060 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005562 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.003986 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006793 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004244 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008495 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004430 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005281 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.004613 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004055 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006031 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003882 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007231 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006340 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003952 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004478 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005385 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004191 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004782 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004243 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005324 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005959 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005466 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006702 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005272 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003683 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004397 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006298 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003899 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009219 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005423 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008805 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006370 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010673 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004616 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006108 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.015962 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004989 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006689 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006003 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004635 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003871 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004582 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005959 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005423 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005272 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003683 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004397 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006298 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003899 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004582 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008805 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006370 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010673 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004616 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006108 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005324 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008495 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005281 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009219 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004430 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006340 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005385 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004191 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.003986 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006793 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005466 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006702 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.015962 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004989 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006689 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006003 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004244 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.004613 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004055 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006031 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003882 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007231 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004635 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003952 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004478 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003871 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004782 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.003674
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 : -460.3110778673928394
Iter. 1: Coupled cluster CC3 energy : -460.3198865499144858
Iter. 2: Coupled cluster CC3 energy : -460.3203431005881612
Iter. 3: Coupled cluster CC3 energy : -460.3204519908680368
Iter. 4: Coupled cluster CC3 energy : -460.3204545498317657
Iter. 5: Coupled cluster CC3 energy : -460.3204526822088951
Iter. 6: Coupled cluster CC3 energy : -460.3204527952768217
Iter. 7: Coupled cluster CC3 energy : -460.3204528640011972
Iter. 8: Coupled cluster CC3 energy : -460.3204528642268656
CC3 energy converged to within 0.10D-07 is -460.320452864227
Final 2-norm of the CC vector function: 5.82033780D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.3110778674
Total CC3 energy: -460.3204528642
+--------------------------------------------+
! 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= 0.561482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5148358601 14.0093963930
2 0.5174233741 14.0798062321
3 0.5606160889 15.2551397884
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.805617004174167
@@ 1 2 -459.803029490116444
@@ 1 3 -459.759836775360100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0783 %
Double Excitation Contribution : 3.9217 %
||T1||/||T2|| : 4.9496
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 | | 0.689368 |
| 3 3 | 1 1 | 110 | | -0.689368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060379 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1539 %
Double Excitation Contribution : 5.8461 %
||T1||/||T2|| : 4.0132
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 | | 0.901228 |
| 1 1 | 4 2 | 47 | | 0.200519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055614 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.059384 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.059384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9940 %
Double Excitation Contribution : 4.0060 %
||T1||/||T2|| : 4.8952
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 | | -0.687764 |
| 3 3 | 2 1 | 111 | | 0.687764 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012902 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.011208 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018544 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009574 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.010226 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.008513 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009305 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.008419 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013213 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009350 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.008938 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015646 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.008263 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.011366 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009728 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.008255 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012902 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.011208 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018544 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009574 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.010226 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.008513 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009305 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.008419 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013213 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009350 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.008938 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015646 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.008263 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.011366 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009728 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.008255 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.031850 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015739 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009999 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.030363 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017020 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009779 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023516 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012339 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023378 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023378 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010483 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010483 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.031850 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015739 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009999 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.030363 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017020 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009779 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023516 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012339 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008365 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031626 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013504 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009202 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.013551 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010309 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009523 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.012092 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.012233 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.016443 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018316 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009772 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.011801 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011946 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.011517 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008796 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.033748 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016784 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.017585 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020307 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.008616 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.011282 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.009458 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.011150 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016131 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.023235 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.023047 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008365 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031626 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013504 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009202 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.013551 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010309 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.033748 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016784 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.017585 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020307 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009523 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.012092 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.012233 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.016443 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018316 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009772 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.011801 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011946 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.011517 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008796 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.023047 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.008616 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.011282 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.009458 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.011150 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016131 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.023235 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021514 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012486 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.013847 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013338 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021514 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012486 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.013847 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013338 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008512 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017972 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.009997 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.009997 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012722 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012722 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008512 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.008006
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= 0.560616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514836 14.009406
2 0.517424 14.079812
3 0.560617 15.255159
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 -459.759836080769560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0783 %
Double Excitation Contribution : 3.9217 %
||T1||/||T2|| : 4.9496
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 | | 0.689368 |
| 3 3 | 1 1 | 110 | | -0.689368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060379 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1539 %
Double Excitation Contribution : 5.8461 %
||T1||/||T2|| : 4.0132
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 | | 0.901228 |
| 1 1 | 4 2 | 47 | | 0.200519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055614 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.059384 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.059384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9940 %
Double Excitation Contribution : 4.0060 %
||T1||/||T2|| : 4.8952
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 | | -0.687764 |
| 3 3 | 2 1 | 111 | | 0.687764 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012902 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.011208 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018544 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009574 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.010226 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.008513 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009305 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.008419 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013213 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009350 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.008938 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015646 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.008263 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.011366 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009728 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.008255 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012902 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.011208 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018544 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009574 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.010226 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.008513 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009305 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.008419 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013213 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009350 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.008938 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015646 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.008263 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.011366 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009728 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.008255 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.031850 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015739 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009999 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.030363 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017020 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009779 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023516 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012339 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023378 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023378 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010483 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010483 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.031850 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015739 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009999 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.030363 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017020 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009779 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023516 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012339 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008365 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031626 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013504 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009202 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.013551 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010309 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009523 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.012092 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.012233 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.016443 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018316 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009772 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.011801 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011946 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.011517 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008796 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.033748 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016784 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.017585 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020307 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.008616 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.011282 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.009458 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.011150 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016131 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.023235 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.023047 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008365 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031626 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013504 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009202 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.013551 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010309 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.033748 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016784 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.017585 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020307 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009523 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.012092 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.012233 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.016443 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018316 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009772 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.011801 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011946 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.011517 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008796 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.023047 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.008616 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.011282 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.009458 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.011150 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016131 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.023235 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021514 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012486 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.013847 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013338 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021514 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012486 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.013847 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013338 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008512 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017972 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.009997 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.009997 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012722 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012722 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008512 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.008006
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= 0.517424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514888 14.010812
2 0.517474 14.081170
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.802979361971097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0888 %
Double Excitation Contribution : 3.9112 %
||T1||/||T2|| : 4.9566
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 | | 0.689406 |
| 3 3 | 1 1 | 110 | | -0.689406 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060253 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1755 %
Double Excitation Contribution : 5.8245 %
||T1||/||T2|| : 4.0211
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 | | 0.901351 |
| 1 1 | 4 2 | 47 | | 0.200540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055489 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.059140 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.059140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048268
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514889 14.010840
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.805563935563669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0888 %
Double Excitation Contribution : 3.9112 %
||T1||/||T2|| : 4.9566
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 | | 0.689406 |
| 3 3 | 1 1 | 110 | | -0.689406 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060253 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
--------------------------
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= 0.505325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4764319995 12.9643741884
2 0.4859240372 13.2226656730
3 0.5039685756 13.7136825408
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.844020864722495
@@ 1 2 -459.834528827029544
@@ 1 3 -459.816484288613594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7476 %
Double Excitation Contribution (+/-): 0.2902 % / 0.9623 %
||T1||/||T2|| : 8.8794
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 | | 0.693746 |
| 1 1 | 2 2 | 45 | | 0.296725 |
| 1 1 | 3 2 | 46 | | 0.303542 |
| 1 1 | 4 2 | 47 | | 0.320010 |
| 2 2 | 2 1 | 88 | | 0.258411 |
| 3 3 | 2 1 | 111 | | 0.258411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004932 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010187 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009133 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016795 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011464 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011571 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005687 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005378 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004599 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007363 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006455 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004809 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008112 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006399 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008763 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004956 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007216 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006030 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007880 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013152 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010041 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007560 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008657 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004722 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005186 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008011 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004738 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007975 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017474 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007349 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008712 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005248 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007826 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009844 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016783 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020910 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004578 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014186 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008564 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009492 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008043 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006144 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005040 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005881 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006566 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005104 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007726 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005293 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004821 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007975 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017474 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007349 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008712 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005248 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007826 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009844 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016783 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020910 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004578 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014186 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008564 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009492 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008043 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006144 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005040 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005881 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006566 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005104 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007726 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005293 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004821 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006665 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011084 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006665 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004503 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004843 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007990 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004528 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005084 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006083 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005072 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004541 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005756 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004509 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007075 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004647 |
| 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004679 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005691 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005057 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006083 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005104 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005057 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011791 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004882 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004729 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006432 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004499 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011791 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004729 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006432 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004499 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004503 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004843 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006083 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005104 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005057 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007990 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004528 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005084 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006083 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005072 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004541 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005756 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004509 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007075 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004647 |
| 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004679 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005691 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005057 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011791 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006432 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004499 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004729 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011791 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004882 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004729 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006432 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.004477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0447 %
Double Excitation Contribution (+/-): 0.3656 % / 0.5897 %
||T1||/||T2|| : 10.1820
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 | | 0.656782 |
| 3 3 | 1 1 | 110 | | 0.656782 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2202 % / 0.9596 %
||T1||/||T2|| : 9.1521
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 | | -0.696669 |
| 3 3 | 1 1 | 110 | | 0.696669 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
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= 0.503969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476431 12.964353
2 0.485924 13.222655
3 0.503968 13.713670
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.816484753496013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7476 %
Double Excitation Contribution (+/-): 0.2902 % / 0.9623 %
||T1||/||T2|| : 8.8794
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 | | 0.693747 |
| 1 1 | 2 2 | 45 | | 0.296725 |
| 1 1 | 3 2 | 46 | | 0.303544 |
| 1 1 | 4 2 | 47 | | 0.320011 |
| 2 2 | 2 1 | 88 | | 0.258412 |
| 3 3 | 2 1 | 111 | | 0.258412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004932 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010187 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009133 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016795 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011464 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011571 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005687 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005378 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004599 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007363 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006455 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004809 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008112 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006399 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008763 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004956 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007216 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006030 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007880 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013152 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010041 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007561 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008658 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004722 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005186 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008011 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004738 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007975 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017475 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007349 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008712 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005248 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007826 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009844 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016783 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020910 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004578 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014186 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008564 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009492 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008043 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006144 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005040 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005881 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006566 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005104 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007726 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005293 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004821 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007975 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017475 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007349 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008712 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005248 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007826 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009844 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016783 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020910 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004578 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014186 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008564 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009492 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008043 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006144 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005040 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005881 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006566 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005104 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007726 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005293 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004821 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006665 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011083 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006665 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004503 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004843 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007990 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004529 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005084 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006083 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005072 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004541 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005756 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004509 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007075 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004647 |
| 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004678 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005691 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005057 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006083 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005104 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005057 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011791 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004882 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004729 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006432 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004499 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011791 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004729 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006432 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004499 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004503 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004843 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006083 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005104 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005057 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007990 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004529 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005084 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006083 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005072 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004541 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005756 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004509 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007075 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004647 |
| 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004678 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005691 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005057 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011791 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006432 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004499 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004729 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011791 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004882 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004729 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006432 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.004477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0447 %
Double Excitation Contribution (+/-): 0.3656 % / 0.5897 %
||T1||/||T2|| : 10.1821
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 | | 0.656785 |
| 3 3 | 1 1 | 110 | | 0.656785 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2202 % / 0.9596 %
||T1||/||T2|| : 9.1521
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 | | -0.696669 |
| 3 3 | 1 1 | 110 | | 0.696669 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
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= 0.485924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476446 12.964748
2 0.485919 13.222536
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.834533582587312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7491 %
Double Excitation Contribution (+/-): 0.2897 % / 0.9612 %
||T1||/||T2|| : 8.8848
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 | | 0.693737 |
| 1 1 | 2 2 | 45 | | 0.296716 |
| 1 1 | 3 2 | 46 | | 0.303482 |
| 1 1 | 4 2 | 47 | | 0.319981 |
| 2 2 | 2 1 | 88 | | 0.258352 |
| 3 3 | 2 1 | 111 | | 0.258352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004929 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010178 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009128 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016783 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011457 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011564 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005686 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005376 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004597 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007361 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006453 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004808 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008107 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006396 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008760 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004954 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007212 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006028 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007871 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013141 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010033 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007557 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008654 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004721 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005183 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008007 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004736 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007969 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017461 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007348 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008708 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005244 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007821 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009839 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016758 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020882 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004571 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014175 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008560 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009487 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008037 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005038 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005875 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006564 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005101 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007720 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005289 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004819 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007969 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017461 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007348 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008708 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005244 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007821 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009839 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016758 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020882 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004571 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014175 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008560 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009487 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008037 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005038 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005875 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006564 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005101 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007720 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005289 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004819 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006660 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011082 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006660 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004501 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004841 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007985 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004525 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005083 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006079 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005071 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004537 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005752 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004506 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007068 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004644 |
| 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004679 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005688 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005055 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006079 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005101 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005055 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011780 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004880 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004728 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006429 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004495 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011780 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004728 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006429 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004495 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004501 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004841 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006079 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005101 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005055 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007985 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004525 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005083 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006079 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005071 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004537 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005752 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004506 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007068 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004644 |
| 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004679 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005688 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005055 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011780 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006429 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004495 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004728 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011780 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004880 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004728 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006429 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.004474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0446 %
Double Excitation Contribution (+/-): 0.3656 % / 0.5898 %
||T1||/||T2|| : 10.1816
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 | | 0.656707 |
| 3 3 | 1 1 | 110 | | 0.656707 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019549
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476440 12.964604
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.844012409346817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7491 %
Double Excitation Contribution (+/-): 0.2897 % / 0.9612 %
||T1||/||T2|| : 8.8848
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 | | 0.693737 |
| 1 1 | 2 2 | 45 | | 0.296716 |
| 1 1 | 3 2 | 46 | | 0.303482 |
| 1 1 | 4 2 | 47 | | 0.319981 |
| 2 2 | 2 1 | 88 | | 0.258352 |
| 3 3 | 2 1 | 111 | | 0.258352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004929 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010178 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009128 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016783 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011457 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011564 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005686 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005376 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004597 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007361 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006453 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004808 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008107 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006396 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008760 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004954 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007212 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006028 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007871 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013141 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010033 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007557 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008654 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004721 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005183 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008007 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004736 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007969 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017461 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007348 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008708 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005244 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007821 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009839 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016758 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020882 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004571 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014175 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008560 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009487 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008037 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005038 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005875 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006564 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005101 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007720 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005289 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004819 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007969 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017461 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007348 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008708 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005244 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007821 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009839 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016758 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020882 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004571 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014175 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008560 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009487 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008037 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005038 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005875 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006564 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005101 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007720 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005289 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004819 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006660 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011082 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006660 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004501 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004841 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007985 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004525 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005083 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006079 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005071 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004537 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005752 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004506 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007068 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004644 |
| 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004679 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005688 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005055 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006079 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005101 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005055 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011780 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004880 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004728 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006429 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004495 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011780 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004728 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006429 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004495 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004501 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004841 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006079 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005101 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005055 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007985 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004525 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005083 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006079 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005071 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004537 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005752 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004506 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007068 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004644 |
| 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004679 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005688 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005055 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011780 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006429 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004495 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004728 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011780 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004880 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004728 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006429 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.004474
*******************************************************************************
--------------------------
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= 0.482894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3511563817 9.5554512210
2 0.4308395137 11.7237395412
3 0.4806796625 13.0799589787
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.969296482498919
@@ 2 2 -459.889613350485945
@@ 2 3 -459.839773201709875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2467 %
Double Excitation Contribution : 4.7533 %
||T1||/||T2|| : 4.4764
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 | | 0.928530 |
| 1 2 | 4 1 | 50 | | 0.229919 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.080229 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5558 %
Double Excitation Contribution : 4.4442 %
||T1||/||T2|| : 4.6370
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 | | -0.206640 |
| 1 2 | 2 1 | 48 | | 0.563895 |
| 1 2 | 3 1 | 49 | | 0.729164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1577 %
Double Excitation Contribution : 4.8423 %
||T1||/||T2|| : 4.4330
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 | | 0.766243 |
| 1 2 | 3 1 | 49 | | -0.587062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056537 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059604 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.051399 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.069209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044010
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= 0.480680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351157 9.555475
2 0.430841 11.723789
3 0.480681 13.079991
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 -459.839772033046927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2467 %
Double Excitation Contribution : 4.7533 %
||T1||/||T2|| : 4.4764
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 | | 0.928532 |
| 1 2 | 4 1 | 50 | | 0.229918 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.080229 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5558 %
Double Excitation Contribution : 4.4442 %
||T1||/||T2|| : 4.6370
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 | | -0.206632 |
| 1 2 | 2 1 | 48 | | 0.563900 |
| 1 2 | 3 1 | 49 | | 0.729162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1577 %
Double Excitation Contribution : 4.8423 %
||T1||/||T2|| : 4.4330
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 | | 0.766238 |
| 1 2 | 3 1 | 49 | | -0.587069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056537 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059605 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.051399 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.069209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044010
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= 0.430841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351214 9.557006
2 0.430901 11.725426
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.889551385490051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2653 %
Double Excitation Contribution : 4.7347 %
||T1||/||T2|| : 4.4856
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 | | 0.928660 |
| 1 2 | 4 1 | 50 | | 0.229863 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.079955 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5678 %
Double Excitation Contribution : 4.4322 %
||T1||/||T2|| : 4.6435
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 | | -0.206600 |
| 1 2 | 2 1 | 48 | | 0.563965 |
| 1 2 | 3 1 | 49 | | 0.729210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042106
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351299 9.559343
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.969153461450730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2921 %
Double Excitation Contribution : 4.7079 %
||T1||/||T2|| : 4.4990
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 | | 0.928827 |
| 1 2 | 4 1 | 50 | | 0.229824 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.079562 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043395
*******************************************************************************
--------------------------
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= 0.474970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3353534503 9.1254315816
2 0.4013180708 10.9204202140
3 0.4732702497 12.8783386010
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.985099413951389
@@ 2 2 -459.919134793461524
@@ 2 3 -459.847182614480687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2800 % / 1.0302 %
||T1||/||T2|| : 8.6790
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 | | 0.890689 |
| 1 2 | 2 1 | 48 | | 0.248500 |
| 1 2 | 4 1 | 50 | | 0.298520 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.035210 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023337 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9113 %
Double Excitation Contribution (+/-): 0.2201 % / 0.8686 %
||T1||/||T2|| : 9.5315
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 | | -0.340614 |
| 1 2 | 2 1 | 48 | | 0.475795 |
| 1 2 | 3 1 | 49 | | 0.762896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004495 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.006576 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004568 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010029 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.007846 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004600 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.008246 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006512 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007134 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011443 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004958 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005687 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011558 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010630 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006613 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006101 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004550 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017484 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009234 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007472 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005826 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005542 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006785 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017859 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.007725 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006214 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004197 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006792 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004384 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009315 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006625 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014962 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006563 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004928 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008912 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007604 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004788 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004904 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004509 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005254 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004957 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005140 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005036 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005121 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006618 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004419 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006038 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006606 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007684 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005751 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004989 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007562 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005506 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011614 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005447 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004816 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004520 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004743 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004419 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006953 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004717 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004368 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006497 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015863 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006942 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007588 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012122 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.017116 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006750 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008479 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006146 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007471 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.010220 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.006634 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006696 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012282 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010711 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.007102 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005157 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008465 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005139 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004741 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004195 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004592 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009013 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005826 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004725 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006117 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005184 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006572 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005383 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008057 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014086 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005025 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005691 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004695 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.006005 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007604 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005456 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004301 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005505 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004191 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006792 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004384 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009315 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006625 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014962 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005383 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008057 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004928 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008912 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005157 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006180 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006911 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004940 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005391 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004550 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004736 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005826 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004843 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006563 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006613 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005375 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004912 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004632 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.2907 % / 1.0849 %
||T1||/||T2|| : 8.4671
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 | | 0.814793 |
| 1 2 | 3 1 | 49 | | -0.540945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025703 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029701 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
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= 0.473270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335352 9.125397
2 0.401318 10.920410
3 0.473269 12.878307
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.847183778329224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2800 % / 1.0302 %
||T1||/||T2|| : 8.6789
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 | | 0.890695 |
| 1 2 | 2 1 | 48 | | 0.248492 |
| 1 2 | 4 1 | 50 | | 0.298518 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.035211 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023337 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9113 %
Double Excitation Contribution (+/-): 0.2201 % / 0.8686 %
||T1||/||T2|| : 9.5316
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 | | -0.340600 |
| 1 2 | 2 1 | 48 | | 0.475801 |
| 1 2 | 3 1 | 49 | | 0.762898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004495 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.006576 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004568 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010028 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.007846 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004599 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.008246 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006512 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007134 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011443 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004958 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005687 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011558 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010630 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006613 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006101 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004550 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017484 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009234 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007472 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005826 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005542 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006785 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017859 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.007725 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006214 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004197 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006792 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004384 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009315 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006625 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014962 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006563 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004928 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008912 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007604 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004788 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004904 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004509 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005254 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004957 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005140 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005036 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005121 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006618 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004419 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006038 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006606 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007684 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005751 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004989 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007562 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005506 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011614 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005446 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004816 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004520 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004743 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004419 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006954 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004717 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004368 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006496 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015862 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006942 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007588 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012121 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.017116 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006750 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008479 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006146 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007470 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.010220 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.006634 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006697 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012282 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010711 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.007102 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005157 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008465 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005139 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004741 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004195 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004592 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009013 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005826 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004725 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006117 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005184 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006572 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005383 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008057 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014087 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005025 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005691 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004695 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.006005 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007604 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005456 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004301 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005505 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004191 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006792 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004384 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009315 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006625 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014962 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005383 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008057 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004928 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008912 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005157 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006180 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006911 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004940 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005391 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004550 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004736 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005826 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004843 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006563 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006613 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005375 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004912 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004632 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.2907 % / 1.0849 %
||T1||/||T2|| : 8.4671
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 | | 0.814791 |
| 1 2 | 3 1 | 49 | | -0.540949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025703 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029701 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
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= 0.401318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335419 9.127204
2 0.401381 10.922142
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.919071519884369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6971 %
Double Excitation Contribution (+/-): 0.2780 % / 1.0248 %
||T1||/||T2|| : 8.7036
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 | | 0.890785 |
| 1 2 | 2 1 | 48 | | 0.248445 |
| 1 2 | 4 1 | 50 | | 0.298458 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.035037 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023164 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8653 %
||T1||/||T2|| : 9.5516
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 | | -0.340545 |
| 1 2 | 2 1 | 48 | | 0.475852 |
| 1 2 | 3 1 | 49 | | 0.762925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004484 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004480 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004699 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007477 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004533 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.006527 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004543 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009977 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.007813 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004591 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.008229 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006504 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007099 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011394 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004936 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005680 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011533 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010618 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006604 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006098 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004547 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017442 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009221 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007466 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005824 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005540 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006759 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017796 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.007695 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006199 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004193 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006776 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004379 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009304 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006616 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014942 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006558 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004919 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008898 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007582 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004780 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004898 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004502 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005234 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004947 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005130 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005026 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005111 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006606 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004411 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006031 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006593 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007670 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005740 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004976 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007553 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005497 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011597 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005433 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004810 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004514 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004740 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004418 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006951 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004702 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004357 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006484 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015771 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006911 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007577 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012029 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.017007 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006712 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008434 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006132 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007457 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.010186 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.006616 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006688 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012219 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010661 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.007078 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005149 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008452 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005132 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004730 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004187 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004584 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009002 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005824 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004710 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006103 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005175 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006562 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005382 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008056 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014045 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005015 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005688 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004695 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.006003 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007582 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005439 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004293 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005498 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004185 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006776 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004379 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009304 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006616 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014942 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005382 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008056 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004919 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008898 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005149 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006163 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006891 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004934 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005384 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004547 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004729 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005824 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004841 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006558 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006604 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005359 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004904 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004626 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335476 9.128772
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.984976668645459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2765 % / 1.0206 %
||T1||/||T2|| : 8.7232
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 | | 0.890858 |
| 1 2 | 2 1 | 48 | | 0.248403 |
| 1 2 | 4 1 | 50 | | 0.298407 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.034909 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023043 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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= 0.482894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3511563817 9.5554512210
2 0.4308395137 11.7237395412
3 0.4806796625 13.0799589787
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.969296482498862
@@ 3 2 -459.889613350485888
@@ 3 3 -459.839773201709818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2467 %
Double Excitation Contribution : 4.7533 %
||T1||/||T2|| : 4.4764
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 | | 0.928530 |
| 1 3 | 4 1 | 61 | | 0.229919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061917 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.080229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5558 %
Double Excitation Contribution : 4.4442 %
||T1||/||T2|| : 4.6370
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 | | -0.206640 |
| 1 3 | 2 1 | 59 | | 0.563895 |
| 1 3 | 3 1 | 60 | | 0.729164 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1577 %
Double Excitation Contribution : 4.8423 %
||T1||/||T2|| : 4.4330
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 | | 0.766243 |
| 1 3 | 3 1 | 60 | | -0.587062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.051399 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056537 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.069209 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044010
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= 0.480680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351157 9.555475
2 0.430841 11.723789
3 0.480681 13.079991
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 -459.839772033046870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2467 %
Double Excitation Contribution : 4.7533 %
||T1||/||T2|| : 4.4764
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 | | 0.928532 |
| 1 3 | 4 1 | 61 | | 0.229918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061917 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.080229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5558 %
Double Excitation Contribution : 4.4442 %
||T1||/||T2|| : 4.6370
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 | | -0.206632 |
| 1 3 | 2 1 | 59 | | 0.563900 |
| 1 3 | 3 1 | 60 | | 0.729162 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1577 %
Double Excitation Contribution : 4.8423 %
||T1||/||T2|| : 4.4330
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 | | 0.766238 |
| 1 3 | 3 1 | 60 | | -0.587069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.051399 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056537 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.069209 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044010
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= 0.430841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351214 9.557006
2 0.430901 11.725426
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.889551385489995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2653 %
Double Excitation Contribution : 4.7347 %
||T1||/||T2|| : 4.4856
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 | | 0.928660 |
| 1 3 | 4 1 | 61 | | 0.229863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061629 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.079955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5678 %
Double Excitation Contribution : 4.4322 %
||T1||/||T2|| : 4.6435
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 | | -0.206600 |
| 1 3 | 2 1 | 59 | | 0.563965 |
| 1 3 | 3 1 | 60 | | 0.729210 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042106
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351299 9.559343
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.969153461450674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2921 %
Double Excitation Contribution : 4.7079 %
||T1||/||T2|| : 4.4990
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 | | 0.928827 |
| 1 3 | 4 1 | 61 | | 0.229824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061215 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.079562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043395
*******************************************************************************
--------------------------
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= 0.474970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3353534503 9.1254315816
2 0.4013180708 10.9204202140
3 0.4732702497 12.8783386010
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.985099413951332
@@ 3 2 -459.919134793461410
@@ 3 3 -459.847182614480573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2800 % / 1.0302 %
||T1||/||T2|| : 8.6790
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 | | 0.890689 |
| 1 3 | 2 1 | 59 | | 0.248500 |
| 1 3 | 4 1 | 61 | | 0.298520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028742 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.035210 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9113 %
Double Excitation Contribution (+/-): 0.2201 % / 0.8686 %
||T1||/||T2|| : 9.5315
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 | | -0.340614 |
| 1 3 | 2 1 | 59 | | 0.475795 |
| 1 3 | 3 1 | 60 | | 0.762896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004928 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008912 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005383 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008057 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004717 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004368 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006497 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.017116 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008479 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007471 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015863 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006942 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007588 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.010220 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.006634 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006696 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011443 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004958 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005687 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012282 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010711 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.007102 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005157 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008465 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005139 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004695 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.006005 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007472 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005826 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005542 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006117 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005184 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007684 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004495 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.008246 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006792 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004384 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009315 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006625 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014962 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006563 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005751 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004989 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007562 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005506 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011614 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005447 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004816 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004520 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004743 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004419 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006953 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006792 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004384 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009315 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006625 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014962 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005456 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004301 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005505 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004191 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.006576 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004568 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010029 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.007846 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004600 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006512 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014086 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005025 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005691 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011558 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010630 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006613 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006101 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004550 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017859 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004195 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009013 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005826 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017484 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009234 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.007725 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006214 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004197 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004928 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008912 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004725 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004788 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004904 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004509 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005140 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005036 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005121 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006618 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004419 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006038 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006572 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005383 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008057 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006563 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004550 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005826 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006613 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005157 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007604 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004940 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006146 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004592 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005826 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005375 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006180 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006750 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004912 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004957 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006606 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004736 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004632 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004843 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012122 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007134 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006785 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007604 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006911 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005254 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004741 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.2907 % / 1.0849 %
||T1||/||T2|| : 8.4671
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 | | 0.814793 |
| 1 3 | 3 1 | 60 | | -0.540945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029701 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035697 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
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= 0.473270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335352 9.125397
2 0.401318 10.920410
3 0.473269 12.878307
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.847183778329168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2800 % / 1.0302 %
||T1||/||T2|| : 8.6789
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 | | 0.890695 |
| 1 3 | 2 1 | 59 | | 0.248492 |
| 1 3 | 4 1 | 61 | | 0.298518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028742 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.035211 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9113 %
Double Excitation Contribution (+/-): 0.2201 % / 0.8686 %
||T1||/||T2|| : 9.5316
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 | | -0.340600 |
| 1 3 | 2 1 | 59 | | 0.475801 |
| 1 3 | 3 1 | 60 | | 0.762898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004928 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008912 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005383 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008057 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004717 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004368 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006496 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.017116 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008479 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007470 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015862 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006942 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007588 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.010220 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.006634 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006697 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011443 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004958 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005687 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012282 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010711 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.007102 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005157 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008465 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005139 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004695 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.006005 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007472 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005826 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005542 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006117 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005184 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007684 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004495 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.008246 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006792 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004384 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009315 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006625 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014962 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006563 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005751 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004989 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007562 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005506 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011614 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005446 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004816 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004520 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004743 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004419 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006954 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006792 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004384 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009315 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006625 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014962 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005456 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004301 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005505 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004191 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.006576 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004568 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010028 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.007846 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004599 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006512 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014087 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005025 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005691 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011558 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010630 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006613 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006101 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004550 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017859 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004195 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009013 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005826 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017484 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009234 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.007725 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006214 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004197 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004928 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008912 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004725 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004788 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004904 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004509 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005140 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005036 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005121 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006618 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004419 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006038 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006572 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005383 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008057 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006563 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004550 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005826 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006613 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005157 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007604 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004940 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006146 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004592 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005826 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005375 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006180 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006750 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004912 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004957 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006606 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004736 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004632 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004843 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012121 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007134 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006785 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007604 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006911 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005254 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004741 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.2907 % / 1.0849 %
||T1||/||T2|| : 8.4671
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 | | 0.814791 |
| 1 3 | 3 1 | 60 | | -0.540949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029701 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035697 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
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= 0.401318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335419 9.127204
2 0.401381 10.922142
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.919071519884312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6971 %
Double Excitation Contribution (+/-): 0.2780 % / 1.0248 %
||T1||/||T2|| : 8.7036
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 | | 0.890785 |
| 1 3 | 2 1 | 59 | | 0.248445 |
| 1 3 | 4 1 | 61 | | 0.298458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028559 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.035037 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9158 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8653 %
||T1||/||T2|| : 9.5516
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 | | -0.340545 |
| 1 3 | 2 1 | 59 | | 0.475852 |
| 1 3 | 3 1 | 60 | | 0.762925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004484 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004699 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007477 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004533 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004919 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008898 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005382 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008056 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004702 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004357 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006484 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.017007 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008434 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007457 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015771 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006911 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007577 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.010186 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.006616 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006688 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011394 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004936 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005680 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012219 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010661 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.007078 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005149 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008452 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005132 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004695 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.006003 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007466 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005824 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005540 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006103 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005175 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007670 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004480 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.008229 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006776 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004379 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009304 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006616 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014942 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006558 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005740 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004976 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007553 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005497 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011597 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005433 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004810 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004514 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004740 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004418 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006951 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006776 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004379 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009304 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006616 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014942 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005439 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004293 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005498 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004185 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.006527 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004543 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.009977 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.007813 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004591 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006504 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014045 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005015 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005688 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011533 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010618 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006604 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006098 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004547 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017796 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004187 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009002 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005824 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017442 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009221 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.007695 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006199 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004193 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004919 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008898 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004710 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004780 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004898 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004502 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005130 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005026 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005111 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006606 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004411 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006031 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006562 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005382 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008056 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006558 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004547 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005824 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006604 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005149 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007582 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004934 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006132 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004584 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005824 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005359 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006163 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006712 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004904 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004947 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006593 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004729 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004626 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004841 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012029 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007099 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006759 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007582 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006891 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005234 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004730 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335476 9.128772
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.984976668645402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7029 %
Double Excitation Contribution (+/-): 0.2765 % / 1.0206 %
||T1||/||T2|| : 8.7232
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 | | 0.890858 |
| 1 3 | 2 1 | 59 | | 0.248403 |
| 1 3 | 4 1 | 61 | | 0.298407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028428 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.034909 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022778
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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= 0.556471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5148416779 14.0095547059
2 0.5184404336 14.1074818279
3 0.5555994901 15.1186311922
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.805611186280316
@@ 4 2 -459.802012430655907
@@ 4 3 -459.764853374116967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2883 %
Double Excitation Contribution : 4.7117 %
||T1||/||T2|| : 4.4971
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 | | 0.686518 |
| 3 2 | 1 1 | 23 | | 0.686518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056172 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064050 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056172 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4609 %
Double Excitation Contribution : 4.5391 %
||T1||/||T2|| : 4.5859
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 | | 0.686779 |
| 3 2 | 1 1 | 23 | | -0.686779 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053588 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053588 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053588 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195408
Printed all double excitations greater than 0.042611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7787 %
Double Excitation Contribution : 4.2213 %
||T1||/||T2|| : 4.7634
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 | | 0.685881 |
| 3 2 | 2 1 | 24 | | -0.685882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010234 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011435 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010234 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011435 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009061 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011990 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012394 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016015 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.034592 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.009846 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017046 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012026 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.019087 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008878 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020512 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.034592 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017046 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.019087 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020512 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.034592 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.019087 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017046 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020512 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009061 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011990 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012026 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012394 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016015 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.034592 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.019087 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.009846 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008878 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017046 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020512 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009051 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010964 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016463 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009051 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010964 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009051 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010964 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016463 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016463 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009051 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010964 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016463 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021878 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012585 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.008787 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012820 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019454 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009018 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011143 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.010111 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013284 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015555 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019368 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008924 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011007 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008341 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018597 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009443 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008417 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021878 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012585 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.014127 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012750 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012713 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.014127 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011295 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009172 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012750 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018597 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.014127 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012750 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008921 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.011519 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018535 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021878 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009441 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012585 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.036334 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009018 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015749 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015180 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018597 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010141 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018597 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013601 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012713 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.011519 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011295 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009172 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012750 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013601 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018535 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021878 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009441 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012585 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019454 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009018 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011143 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018597 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019367 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011007 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008341 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018597 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008921 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.008787 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.014127 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.036334 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009018 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015749 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015180 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018597 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012820 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.010111 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013284 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015555 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010141 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008924 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018597 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009443 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.008218
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= 0.555599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514842 14.009572
2 0.518441 14.107495
3 0.555600 15.118650
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 -459.764852691337410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2883 %
Double Excitation Contribution : 4.7117 %
||T1||/||T2|| : 4.4971
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 | | 0.686518 |
| 3 2 | 1 1 | 23 | | 0.686518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056172 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064050 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056172 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4609 %
Double Excitation Contribution : 4.5391 %
||T1||/||T2|| : 4.5859
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 | | 0.686779 |
| 3 2 | 1 1 | 23 | | -0.686779 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053588 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053588 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053588 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195408
Printed all double excitations greater than 0.042611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7787 %
Double Excitation Contribution : 4.2213 %
||T1||/||T2|| : 4.7634
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 | | 0.685881 |
| 3 2 | 2 1 | 24 | | -0.685882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010234 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011435 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010234 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011435 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009061 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011990 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012394 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016015 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.034592 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.009846 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017046 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012026 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.019087 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008878 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020512 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.034592 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017046 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.019087 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020512 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.034592 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.019087 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017046 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020512 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009061 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011990 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012026 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012394 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016015 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.034592 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.019087 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.009846 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008878 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017046 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020512 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009051 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010964 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016463 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009051 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010964 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009051 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010964 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016463 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016463 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009051 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010964 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016463 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021878 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012585 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.008787 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012820 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019454 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009018 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011143 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.010111 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013284 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015555 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019368 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008924 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011007 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008341 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018597 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009443 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008417 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021878 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012585 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.014127 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012750 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012713 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.014127 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011295 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009172 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012750 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018597 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.014127 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012750 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008921 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.011519 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018535 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021878 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009441 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012585 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.036334 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009018 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015749 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015180 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018597 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010141 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018597 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013601 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012713 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.011519 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011295 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009172 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012750 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013601 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018535 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021878 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009441 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012585 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019454 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009018 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011143 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018597 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019368 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011007 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008341 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018597 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008921 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.008787 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.014127 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.036334 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009018 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015749 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015180 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018597 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012820 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.010111 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013284 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015555 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010141 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008924 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018597 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009443 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.008218
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= 0.518441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514886 14.010774
2 0.518481 14.108575
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.801972257317459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3001 %
Double Excitation Contribution : 4.6999 %
||T1||/||T2|| : 4.5030
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 | | 0.686562 |
| 3 2 | 1 1 | 23 | | 0.686562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056057 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063954 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056057 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4718 %
Double Excitation Contribution : 4.5282 %
||T1||/||T2|| : 4.5917
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 | | 0.686819 |
| 3 2 | 1 1 | 23 | | -0.686819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053480 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053480 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053480 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042559
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514889 14.010845
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.805563784341928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3001 %
Double Excitation Contribution : 4.6999 %
||T1||/||T2|| : 4.5030
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 | | 0.686562 |
| 3 2 | 1 1 | 23 | | 0.686562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056057 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063954 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056057 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043358
*******************************************************************************
--------------------------
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= 0.532423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5039447615 13.7130345249
2 0.5193940501 14.1334310537
3 0.5322140086 14.4822798690
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.816508102758803
@@ 4 2 -459.801058814126122
@@ 4 3 -459.788238855662200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2206 % / 0.9613 %
||T1||/||T2|| : 9.1436
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 | | 0.696662 |
| 3 2 | 1 1 | 23 | | 0.696662 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025770 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5967 %
Double Excitation Contribution (+/-): 0.2390 % / 1.1643 %
||T1||/||T2|| : 8.3823
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 | | 0.697854 |
| 3 2 | 1 1 | 23 | | -0.697854 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031219 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0405 %
Double Excitation Contribution (+/-): 0.1641 % / 0.7955 %
||T1||/||T2|| : 10.1598
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 | | 0.692592 |
| 3 2 | 2 1 | 24 | | 0.692592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005585 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005833 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005585 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005833 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004754 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005174 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004190 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008818 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005788 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005502 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005745 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005224 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017439 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008680 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004150 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.009005 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009785 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005224 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017439 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004150 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.009005 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008680 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009785 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004754 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005174 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004190 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008818 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005502 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005745 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005788 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005799 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.005319 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004878 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005683 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.004569 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005753 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004878 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005683 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.004569 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008573 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004328 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007217 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008573 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005381 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004328 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.005319 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005799 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004389 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007807 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004425 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009823 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004078 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004875 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005628 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005098 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004558 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006572 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004304 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007792 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007043 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004198 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004712 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005626 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004330 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004961 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004410 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006379 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006460 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006127 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.007342 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005635 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003985 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004693 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006504 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004065 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009521 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005860 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009388 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006790 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011429 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004803 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006350 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017842 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005503 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007044 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005026 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003947 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004823 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006460 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005860 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005635 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003985 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004693 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006504 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004065 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004823 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009388 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006790 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011429 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004803 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006350 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006379 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009823 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004078 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005628 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009521 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004875 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007043 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005626 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004330 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004389 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007807 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006127 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.007342 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017842 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005503 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007044 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004425 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005098 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004558 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006572 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004304 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007792 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005026 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004198 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004712 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003947 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004961 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.003918
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= 0.532214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503945 13.713032
2 0.519394 14.133429
3 0.532214 14.482280
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 -459.788238834161234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2206 % / 0.9613 %
||T1||/||T2|| : 9.1436
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 | | 0.696662 |
| 3 2 | 1 1 | 23 | | 0.696662 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025770 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5967 %
Double Excitation Contribution (+/-): 0.2390 % / 1.1643 %
||T1||/||T2|| : 8.3823
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 | | 0.697854 |
| 3 2 | 1 1 | 23 | | -0.697854 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031219 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0405 %
Double Excitation Contribution (+/-): 0.1641 % / 0.7955 %
||T1||/||T2|| : 10.1598
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 | | 0.692592 |
| 3 2 | 2 1 | 24 | | 0.692592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005585 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005833 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005585 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005833 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004754 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005174 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004190 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008818 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005788 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005502 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005745 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005224 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017439 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008680 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004150 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.009005 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009785 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005224 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017439 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004150 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.009005 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008680 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009785 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004754 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005174 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004190 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008818 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005502 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005745 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005788 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005799 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.005319 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004878 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005683 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.004569 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005753 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004878 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005683 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.004569 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008573 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004328 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007217 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008573 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005381 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004328 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.005319 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005799 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004389 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007807 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004425 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009823 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004078 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004875 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005628 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005098 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004558 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006572 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004304 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007792 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007043 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004198 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004712 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005626 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004330 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004961 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004410 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006379 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006460 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006127 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.007342 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005635 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003985 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004693 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006504 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004065 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009521 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005860 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009388 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006790 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011429 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004803 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006350 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017842 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005503 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007044 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005026 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003947 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004823 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006460 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005860 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005635 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003985 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004693 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006504 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004065 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004823 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009388 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006790 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011429 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004803 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006350 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006379 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009823 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004078 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005628 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009521 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004875 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007043 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005626 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004330 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004389 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007807 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006127 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.007342 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017842 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005503 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007044 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004425 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005098 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004558 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006572 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004304 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007792 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005026 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004198 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004712 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003947 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004961 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.003918
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= 0.519394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503940 13.712908
2 0.519389 14.133288
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.801064077378896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2206 % / 0.9613 %
||T1||/||T2|| : 9.1436
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 | | 0.696662 |
| 3 2 | 1 1 | 23 | | 0.696662 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025770 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5967 %
Double Excitation Contribution (+/-): 0.2390 % / 1.1643 %
||T1||/||T2|| : 8.3823
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 | | 0.697854 |
| 3 2 | 1 1 | 23 | | -0.697854 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031219 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023692
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503970 13.713730
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.816482545950748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2202 % / 0.9596 %
||T1||/||T2|| : 9.1520
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 | | 0.696671 |
| 3 2 | 1 1 | 23 | | 0.696671 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025728 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0699338679
Total MP2 energy: -460.2928986322
Total CC2 energy: -460.2934451951
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5199064 | 14.14737 | 114106.266 | 97.60 |
| ^1A1 | 2 | 0.5240256 | 14.25946 | 115010.329 | 96.59 |
| ^1A1 | 3 | 0.5663664 | 15.41161 | 124303.064 | 97.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4809622 | 13.08765 | 105558.993 | 99.27 |
| ^3A1 | 2 | 0.4884545 | 13.29152 | 107203.361 | 99.34 |
| ^3A1 | 3 | 0.5074984 | 13.80973 | 111383.014 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3545108 | 9.64673 | 77806.118 | 96.85 |
| ^1B1 | 2 | 0.4360504 | 11.86553 | 95701.995 | 97.24 |
| ^1B1 | 3 | 0.4855194 | 13.21165 | 106559.187 | 96.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3380957 | 9.20005 | 74203.433 | 99.10 |
| ^3B1 | 2 | 0.4046419 | 11.01087 | 88808.640 | 99.28 |
| ^3B1 | 3 | 0.4770690 | 12.98171 | 104704.546 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3545108 | 9.64673 | 77806.118 | 96.85 |
| ^1B2 | 2 | 0.4360504 | 11.86553 | 95701.995 | 97.24 |
| ^1B2 | 3 | 0.4855194 | 13.21165 | 106559.187 | 96.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3380957 | 9.20005 | 74203.433 | 99.10 |
| ^3B2 | 2 | 0.4046419 | 11.01087 | 88808.640 | 99.28 |
| ^3B2 | 3 | 0.4770690 | 12.98171 | 104704.546 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5199065 | 14.14737 | 114106.276 | 97.09 |
| ^1A2 | 2 | 0.5235074 | 14.24536 | 114896.594 | 97.24 |
| ^1A2 | 3 | 0.5624735 | 15.30568 | 123448.667 | 97.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5074988 | 13.80974 | 111383.104 | 99.22 |
| ^3A2 | 2 | 0.5246546 | 14.27658 | 115148.369 | 99.11 |
| ^3A2 | 3 | 0.5363691 | 14.59535 | 117719.419 | 99.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7735387885
2 ^1A1 -459.7694195741
3 ^1A1 -459.7270787588
1 ^3A1 -459.8124830315
2 ^3A1 -459.8049907376
3 ^3A1 -459.7859468375
1 ^1B1 -459.9389344316
2 ^1B1 -459.8573948171
3 ^1B1 -459.8079258099
1 ^3B1 -459.9553494734
2 ^3B1 -459.8888032522
3 ^3B1 -459.8163761771
1 ^1B2 -459.9389344316
2 ^1B2 -459.8573948171
3 ^1B2 -459.8079258099
1 ^3B2 -459.9553494734
2 ^3B2 -459.8888032522
3 ^3B2 -459.8163761771
1 ^1A2 -459.7735387414
2 ^1A2 -459.7699377870
3 ^1A2 -459.7309716778
1 ^3A2 -459.7859464248
2 ^3A2 -459.7687906170
3 ^3A2 -459.7570760517
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.2934451951
Total CCSD energy: -460.3110778674
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5166443 | 14.05861 | 113390.326 | 96.65 |
| ^1A1 | 2 | 0.5197917 | 14.14425 | 114081.096 | 95.29 |
| ^1A1 | 3 | 0.5614820 | 15.27870 | 123231.052 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4773626 | 12.98970 | 104768.980 | 98.97 |
| ^3A1 | 2 | 0.4866276 | 13.24181 | 106802.420 | 99.19 |
| ^3A1 | 3 | 0.5053253 | 13.75060 | 110906.080 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3532933 | 9.61360 | 77538.920 | 96.05 |
| ^1B1 | 2 | 0.4324196 | 11.76674 | 94905.134 | 96.14 |
| ^1B1 | 3 | 0.4828943 | 13.14022 | 105983.047 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3367591 | 9.16368 | 73910.089 | 98.92 |
| ^3B1 | 2 | 0.4021427 | 10.94286 | 88260.123 | 99.07 |
| ^3B1 | 3 | 0.4749696 | 12.92458 | 104243.769 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3532933 | 9.61360 | 77538.920 | 96.05 |
| ^1B2 | 2 | 0.4324196 | 11.76674 | 94905.134 | 96.14 |
| ^1B2 | 3 | 0.4828943 | 13.14022 | 105983.047 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3367591 | 9.16368 | 73910.089 | 98.92 |
| ^3B2 | 2 | 0.4021427 | 10.94286 | 88260.123 | 99.07 |
| ^3B2 | 3 | 0.4749696 | 12.92458 | 104243.769 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5166446 | 14.05861 | 113390.377 | 96.00 |
| ^1A2 | 2 | 0.5202423 | 14.15651 | 114179.987 | 96.21 |
| ^1A2 | 3 | 0.5564713 | 15.14236 | 122131.339 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5053236 | 13.75055 | 110905.702 | 99.01 |
| ^3A2 | 2 | 0.5208000 | 14.17169 | 114302.390 | 98.83 |
| ^3A2 | 3 | 0.5324234 | 14.48798 | 116853.435 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7944335209
2 ^1A1 -459.7912861440
3 ^1A1 -459.7495958747
1 ^3A1 -459.8337152651
2 ^3A1 -459.8244502314
3 ^3A1 -459.8057525813
1 ^1B1 -459.9577845498
2 ^1B1 -459.8786582565
3 ^1B1 -459.8281835697
1 ^3B1 -459.9743187185
2 ^3B1 -459.9089351521
3 ^3B1 -459.8361083026
1 ^1B2 -459.9577845498
2 ^1B2 -459.8786582565
3 ^1B2 -459.8281835697
1 ^3B2 -459.9743187185
2 ^3B2 -459.9089351521
3 ^3B2 -459.8361083026
1 ^1A2 -459.7944332908
2 ^1A2 -459.7908355640
3 ^1A2 -459.7546065365
1 ^3A2 -459.8057543017
2 ^3A2 -459.7902778528
3 ^3A2 -459.7786544353
Total SCF energy: -460.0699338679
Total RSTAR energy: -460.3110778674
Total CC3 energy: -460.3204528642
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5148889 | 14.01084 | 113005.057 | 96.09 |
| ^1A1 | 2 | 0.5174735 | 14.08117 | 113572.305 | 94.18 |
| ^1A1 | 3 | 0.5606168 | 15.25516 | 123041.161 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4764405 | 12.96460 | 104566.592 | 98.75 |
| ^3A1 | 2 | 0.4859193 | 13.22254 | 106646.954 | 99.04 |
| ^3A1 | 3 | 0.5039681 | 13.71367 | 110608.214 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3512994 | 9.55934 | 77101.306 | 95.29 |
| ^1B1 | 2 | 0.4309015 | 11.72543 | 94571.942 | 95.57 |
| ^1B1 | 3 | 0.4806808 | 13.07999 | 105497.247 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3354762 | 9.12877 | 73628.514 | 98.70 |
| ^3B1 | 2 | 0.4013813 | 10.92214 | 88093.022 | 98.92 |
| ^3B1 | 3 | 0.4732691 | 12.87831 | 103870.557 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3512994 | 9.55934 | 77101.306 | 95.29 |
| ^1B2 | 2 | 0.4309015 | 11.72543 | 94571.942 | 95.57 |
| ^1B2 | 3 | 0.4806808 | 13.07999 | 105497.247 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3354762 | 9.12877 | 73628.514 | 98.70 |
| ^3B2 | 2 | 0.4013813 | 10.92214 | 88093.022 | 98.92 |
| ^3B2 | 3 | 0.4732691 | 12.87831 | 103870.557 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5148891 | 14.01084 | 113005.090 | 95.30 |
| ^1A2 | 2 | 0.5184806 | 14.10858 | 113793.339 | 95.47 |
| ^1A2 | 3 | 0.5556002 | 15.11865 | 121940.142 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5039703 | 13.71373 | 110608.699 | 98.82 |
| ^3A2 | 2 | 0.5193888 | 14.13329 | 113992.661 | 98.60 |
| ^3A2 | 3 | 0.5322140 | 14.48228 | 116807.477 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8055639356
2 ^1A1 -459.8029793620
3 ^1A1 -459.7598360808
1 ^3A1 -459.8440124093
2 ^3A1 -459.8345335826
3 ^3A1 -459.8164847535
1 ^1B1 -459.9691534615
2 ^1B1 -459.8895513855
3 ^1B1 -459.8397720330
1 ^3B1 -459.9849766686
2 ^3B1 -459.9190715199
3 ^3B1 -459.8471837783
1 ^1B2 -459.9691534615
2 ^1B2 -459.8895513855
3 ^1B2 -459.8397720330
1 ^3B2 -459.9849766686
2 ^3B2 -459.9190715199
3 ^3B2 -459.8471837783
1 ^1A2 -459.8055637843
2 ^1A2 -459.8019722573
3 ^1A2 -459.7648526913
1 ^3A2 -459.8164825460
2 ^3A2 -459.8010640774
3 ^3A2 -459.7882388342
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7549.143 1916.553
Date and time (Linux) : Wed Jan 22 19:06:45 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 5 minutes 53 seconds
Total wall time used in DALTON: 31 minutes 58 seconds
Date and time (Linux) : Wed Jan 22 19:06:45 2020
Host name : nazare074.cluster
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