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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) : Thu Jan 23 08:22:04 2020
Host name : nazare034.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 1.800
*******************************************************************
*********** 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 0.05042392 Isotope 1
1 : 0.00000000 0.00000000 -1.74957608 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 -1.7495760837
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.888777 0.000000 1.000000 0.000000
IC 0.888777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 568623.06 MHz ( 18.967224 cm-1)
@ Nuclear repulsion energy : 9.444444444444 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 -0.89236951 -2.26817690 -7.56582375
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.88 seconds
Total CPU time used in HERMIT: 2.20 seconds
Total wall time used in HERMIT: 0.56 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
-0.259870 -0.222224 -0.060692 -0.015559
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) : Thu Jan 23 08:22:04 2020
Host name : nazare034.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 0.80 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -459.800680782 2.09D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002037
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.980556493 4.50D-01 -1.80D-01 5 2 2 0
Virial theorem: -V/T = 1.996705
@ MULPOP H 0.23; Cl -0.23;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.991287032 1.12D-01 -1.07D-02 5 2 2 0
Virial theorem: -V/T = 1.998147
@ MULPOP H 0.26; Cl -0.26;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.992387439 2.66D-02 -1.10D-03 5 2 2 0
Virial theorem: -V/T = 1.997829
@ MULPOP H 0.27; Cl -0.27;
-----------------------------------------------------------------------------
@ 5 -459.992477250 3.53D-03 -8.98D-05 5 2 2 0
Virial theorem: -V/T = 1.997851
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 6 -459.992478949 4.63D-04 -1.70D-06 5 2 2 0
Virial theorem: -V/T = 1.997854
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 7 -459.992478975 4.48D-05 -2.63D-08 5 2 2 0
Virial theorem: -V/T = 1.997853
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 8 -459.992478976 1.28D-05 -2.66D-10 5 2 2 0
Virial theorem: -V/T = 1.997854
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 9 -459.992478976 4.34D-06 -2.52D-11 5 2 2 0
Virial theorem: -V/T = 1.997854
@ MULPOP H 0.28; Cl -0.28;
-----------------------------------------------------------------------------
@ 10 -459.992478976 7.64D-07 -2.90D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.992478975631 7.64D-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 -104.82285394 -10.56400414 -8.03399231 -1.20557050 -0.68810278
0.12277803 0.24104552 0.28668755 0.47733642 0.51090955
0.73977285 0.93434169 1.01964116 1.16809724 1.46654292
1.52292826 1.64177549 1.69156557 2.13891595 2.29253391
2.45723409 2.53636637 2.88801535 3.28282629 3.93105831
2 B1 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933
1.13071475 1.37154049 1.54990239 1.78797564 2.24631380
2.32199838 3.34389851 3.87165441 3.89524720 4.28749951
4.40921154 4.87901494 5.42157983 6.37886419 6.54221439
8.24612315 8.85337696
3 B2 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933
1.13071475 1.37154049 1.54990239 1.78797564 2.24631380
2.32199838 3.34389851 3.87165441 3.89524720 4.28749951
4.40921154 4.87901494 5.42157983 6.37886419 6.54221439
8.24612315 8.85337696
4 A2 0.51090955 1.46654292 1.52292826 2.53636637 3.93105831
4.00385102 4.23505565 4.42082473 7.70924322 8.29268924
8.71764218
E(LUMO) : 0.12277803 au (symmetry 1)
- E(HOMO) : -0.48587927 au (symmetry 3)
------------------------------------------
gap : 0.60865730 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.365 0.365
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.992478975631
@ Nuclear repulsion: 9.444444444444
@ Electronic energy: -469.436923420076
@ Final gradient norm: 0.000000763973
Date and time (Linux) : Thu Jan 23 08:22:05 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0001 -0.0047 -0.0152 0.7560 -0.7685 0.0983 -0.0922
2 H :s 0.0006 0.0013 0.0056 -0.0612 0.0615 0.3433 0.4462
3 H :s 0.0003 0.0032 0.0144 -0.3164 0.3042 0.9699 -2.8308
4 H :s 0.0000 0.0019 0.0041 -0.2165 0.2093 3.6513 -0.2409
5 H :pz -0.0002 -0.0009 0.0002 0.0173 -0.0138 0.0516 -0.0794
6 H :pz 0.0010 0.0015 -0.0024 -0.0079 0.0128 -0.1047 0.4461
7 H :pz 0.0001 0.0003 0.0018 0.0014 0.0369 0.7884 -0.4595
10 H :dzz 0.0000 -0.0002 -0.0004 0.0036 -0.0027 0.0115 0.0061
11 H :dxx 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946
12 H :dyy 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946
13 H :dzz 0.0001 0.0002 -0.0004 0.0006 0.0065 0.1378 0.1577
14 H :fxxz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213
15 H :fyyz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213
16 H :fzzz -0.0001 -0.0002 0.0002 0.0026 -0.0019 0.0288 -0.0240
17 Cl :s 1.0001 -0.0002 -0.0000 -0.0001 0.0003 -0.0011 -0.0036
18 Cl :s 0.0019 -1.0061 0.0033 -0.0115 0.0094 -0.0278 -0.0559
19 Cl :s 0.0050 -0.0202 -0.0062 0.8679 0.4030 -0.3038 0.0156
20 Cl :s 0.0009 0.0092 -0.0009 0.0318 -0.0212 0.7593 0.7611
21 Cl :s -0.0033 -0.0171 -0.0022 -0.0587 -0.0576 -0.3941 0.4029
22 Cl :s -0.0012 0.0016 0.0034 -0.0900 0.2157 -6.1433 -1.6305
23 Cl :pz -0.0030 -0.0027 0.9889 0.0138 -0.0160 -0.1398 0.2855
24 Cl :pz -0.0100 -0.0218 -0.0336 -0.2334 0.8110 -0.3426 1.1701
25 Cl :pz 0.0061 0.0149 0.0204 -0.0062 0.0149 0.8817 -2.1225
26 Cl :pz 0.0058 0.0131 0.0320 0.0598 -0.0096 -0.5732 5.0263
27 Cl :pz 0.0023 0.0052 0.0069 0.0489 -0.0907 1.6107 -2.5787
28 Cl :dxx -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606
29 Cl :dyy -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606
30 Cl :dzz -0.0005 0.0011 -0.0012 0.0272 -0.0428 0.0170 -0.0228
31 Cl :dxx 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807
32 Cl :dyy 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807
33 Cl :dzz -0.0001 0.0053 0.0038 -0.0287 0.0468 -0.0197 0.0510
34 Cl :dxx -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072
35 Cl :dyy -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072
36 Cl :dzz -0.0001 0.0012 -0.0016 0.0175 -0.0550 0.2315 0.7565
37 Cl :fxxz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346
38 Cl :fyyz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0020 0.0125 -0.0095
40 Cl :fxxz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794
41 Cl :fyyz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794
42 Cl :fzzz -0.0001 -0.0002 -0.0014 -0.0041 0.0054 0.2129 -0.6809
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149
44 Cl :g500 -0.0001 0.0012 0.0002 -0.0035 0.0068 0.0069 0.0298
45 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149
47 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0056 -0.0086 0.0104 -0.0061
Orbital 8 9 10 11 12 13 14
1 H :s -0.1563 0.1887 -0.0000 -0.8422 -0.4678 -1.6790 -0.6004
2 H :s 0.6908 -0.5605 -0.0000 -0.1011 -2.8002 -4.2466 -3.5843
3 H :s 2.2091 -4.3442 -0.0000 7.1169 -17.2640 -3.7026 -25.5742
4 H :s -2.4823 -4.9662 0.0000 0.0641 1.1581 0.7046 -3.7538
5 H :pz -0.0270 -0.1080 -0.0000 -0.5290 0.3328 0.7743 0.2443
6 H :pz 0.3833 0.2515 -0.0000 1.6977 -2.3242 -4.1937 -2.1684
7 H :pz 1.2135 -2.2830 -0.0000 -0.6931 -5.7658 -0.6606 -10.4680
8 H :dxx 0.0049 -0.0013 -0.0021 -0.0090 -0.0050 -0.0169 -0.0041
9 H :dyy 0.0049 -0.0013 0.0021 -0.0090 -0.0050 -0.0169 -0.0041
10 H :dzz 0.0109 -0.0191 0.0000 -0.0245 -0.0346 -0.0477 -0.0502
11 H :dxx 0.0811 -0.0926 0.0058 -0.0866 -0.2397 -0.6395 -0.3133
12 H :dyy 0.0811 -0.0926 -0.0058 -0.0866 -0.2397 -0.6395 -0.3133
13 H :dzz 0.2261 -0.1864 0.0000 -0.3780 -0.6957 -0.8591 -1.0094
14 H :fxxz -0.0060 -0.0301 -0.0008 -0.1892 0.1154 0.2598 0.0919
15 H :fyyz -0.0060 -0.0301 0.0008 -0.1892 0.1154 0.2598 0.0919
16 H :fzzz 0.0010 -0.0512 -0.0000 -0.2193 0.1017 0.2848 0.0486
17 Cl :s 0.0124 0.0080 0.0000 -0.0052 -0.0244 0.0000 0.0213
18 Cl :s 0.2167 0.1352 0.0000 -0.0962 -0.4664 -0.0011 0.4212
19 Cl :s 0.4367 0.0514 0.0000 -0.3621 -1.7311 0.0814 1.6283
20 Cl :s -4.1569 -4.5192 -0.0000 3.3453 7.5151 -0.7486 -13.1811
21 Cl :s -2.2539 3.5085 0.0000 -4.2535 6.3371 6.7666 32.5190
22 Cl :s 16.1252 18.2121 0.0000 -6.0505 -15.6515 -0.7221 21.3914
23 Cl :pz 0.0012 0.4227 -0.0000 0.0381 -0.0436 -0.8244 0.0581
24 Cl :pz -0.2665 1.8812 -0.0000 0.3170 -0.5892 -2.5986 -0.2053
25 Cl :pz 0.0636 -2.7648 0.0000 -0.1304 -0.7711 6.8959 -1.8816
26 Cl :pz 2.2865 3.1520 -0.0000 0.6763 -9.7772 -24.1950 -12.6885
27 Cl :pz -1.1930 -3.9548 0.0000 1.6186 -0.4686 1.8547 -3.3701
28 Cl :dxx -0.0838 -0.1252 -0.0687 0.1126 0.2541 0.0285 -0.1872
29 Cl :dyy -0.0838 -0.1252 0.0687 0.1126 0.2541 0.0285 -0.1872
30 Cl :dzz -0.1925 -0.0271 0.0000 -0.0812 0.1688 -0.0657 -0.3276
31 Cl :dxx -0.5622 -0.6317 -0.0504 0.3603 0.8728 -0.2453 -2.0545
32 Cl :dyy -0.5622 -0.6317 0.0504 0.3603 0.8728 -0.2453 -2.0545
33 Cl :dzz -0.7067 -0.5145 -0.0000 0.9235 1.8554 0.7163 -0.6548
34 Cl :dxx -2.3733 -2.3894 -0.4882 1.2342 3.7233 -0.2518 -3.3646
35 Cl :dyy -2.3733 -2.3894 0.4882 1.2342 3.7233 -0.2518 -3.3646
36 Cl :dzz -3.0019 -1.0376 0.0000 -0.5970 7.1421 2.4813 1.5290
37 Cl :fxxz -0.0084 -0.0219 -0.0007 0.0281 -0.0026 0.0811 -0.0016
38 Cl :fyyz -0.0084 -0.0219 0.0007 0.0281 -0.0026 0.0811 -0.0016
39 Cl :fzzz 0.0201 -0.0267 -0.0000 -0.0206 -0.0767 0.0094 -0.1000
40 Cl :fxxz -0.1036 -0.6452 0.0114 0.0562 0.1460 2.5379 -0.0560
41 Cl :fyyz -0.1036 -0.6452 -0.0114 0.0562 0.1460 2.5379 -0.0560
42 Cl :fzzz -0.0012 -0.7824 0.0000 0.2799 -0.3933 1.9485 -0.6732
43 Cl :g500 -0.0254 -0.0305 0.0081 0.0258 0.0659 0.0040 -0.0610
44 Cl :g500 -0.0508 -0.0611 -0.0000 0.0517 0.1317 0.0079 -0.1220
45 Cl :g500 -0.0634 -0.0660 0.0057 0.0106 0.0876 -0.0296 -0.1928
46 Cl :g500 -0.0254 -0.0305 -0.0081 0.0258 0.0659 0.0040 -0.0610
47 Cl :g500 -0.0634 -0.0660 -0.0057 0.0106 0.0876 -0.0296 -0.1928
48 Cl :g500 -0.0485 -0.0270 0.0000 -0.0351 0.0712 0.0278 -0.0800
Orbital 15
11 H :dxx -0.0433
12 H :dyy 0.0433
28 Cl :dxx -0.4542
29 Cl :dyy 0.4542
31 Cl :dxx 0.7910
32 Cl :dyy -0.7910
34 Cl :dxx 0.5200
35 Cl :dyy -0.5200
40 Cl :fxxz 0.0272
41 Cl :fyyz -0.0272
43 Cl :g500 -0.1476
45 Cl :g500 -0.1451
46 Cl :g500 0.1476
47 Cl :g500 0.1451
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624
2 H :px -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433
3 H :px -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103
4 H :dxz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002
5 H :dxz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053
6 H :fxxx 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
7 H :fxyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
8 H :fxzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310
9 Cl :px 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442
10 Cl :px -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592
11 Cl :px 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240
12 Cl :px 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543
13 Cl :px 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848
14 Cl :dxz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534
15 Cl :dxz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006
16 Cl :dxz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938
17 Cl :fxxx -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
18 Cl :fxyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
19 Cl :fxzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090
20 Cl :fxxx -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
21 Cl :fxyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
22 Cl :fxzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058
23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399
Orbital 8 9 10 11 12
1 H :px -0.0000 0.3787 -1.9696 -1.1058 -1.5560
2 H :px 0.0000 -2.0479 7.5153 4.1943 7.4833
3 H :px -0.0000 -3.3782 -1.5984 -1.1701 3.0163
4 H :dxz -0.0000 0.0006 0.0225 0.0069 -0.0930
5 H :dxz 0.0000 -1.2352 -0.5388 -0.3369 3.4537
6 H :fxxx 0.0012 0.1238 -0.7327 -0.4075 -0.5434
7 H :fxyy -0.0036 0.1238 -0.7327 -0.4075 -0.5434
8 H :fxzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689
9 Cl :px 0.0000 -0.2373 -0.3136 1.0152 1.4322
10 Cl :px 0.0000 -0.8932 -1.6746 4.5372 4.6633
11 Cl :px -0.0000 0.4009 4.2478 -10.9482 -5.9503
12 Cl :px -0.0000 3.4423 -11.7343 29.3689 2.0313
13 Cl :px -0.0000 0.5060 1.2612 -2.4641 -1.5751
14 Cl :dxz 0.0000 0.1963 0.4601 0.2840 0.4998
15 Cl :dxz -0.0000 -0.9432 -1.0511 -0.6683 1.1338
16 Cl :dxz -0.0000 -2.3390 -0.2008 -0.2953 1.8067
17 Cl :fxxx 0.0216 -0.0111 0.0543 -0.1819 -0.0238
18 Cl :fxyy -0.0648 -0.0111 0.0543 -0.1819 -0.0238
19 Cl :fxzz 0.0000 0.0792 0.2119 -0.0835 -0.1292
20 Cl :fxxx -0.2169 -0.3889 1.7132 -3.9366 -0.6010
21 Cl :fxyy 0.6507 -0.3889 1.7132 -3.9366 -0.6010
22 Cl :fxzz -0.0000 1.3658 1.1822 -4.1320 -2.3044
23 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126
24 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126
25 Cl :g500 0.0000 -0.0688 0.1166 0.0701 0.3188
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624
2 H :py -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433
3 H :py -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103
4 H :dyz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002
5 H :dyz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053
6 H :fxxy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
7 H :fyyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
8 H :fyzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310
9 Cl :py 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442
10 Cl :py -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592
11 Cl :py 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240
12 Cl :py 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543
13 Cl :py 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848
14 Cl :dyz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534
15 Cl :dyz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006
16 Cl :dyz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938
17 Cl :fxxy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
18 Cl :fyyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
19 Cl :fyzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090
20 Cl :fxxy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
21 Cl :fyyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
22 Cl :fyzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058
23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399
Orbital 8 9 10 11 12
1 H :py -0.0000 0.3787 -1.9696 -1.1058 -1.5560
2 H :py 0.0000 -2.0479 7.5153 4.1943 7.4833
3 H :py -0.0000 -3.3782 -1.5984 -1.1701 3.0163
4 H :dyz -0.0000 0.0006 0.0225 0.0069 -0.0930
5 H :dyz 0.0000 -1.2352 -0.5388 -0.3369 3.4537
6 H :fxxy -0.0036 0.1238 -0.7327 -0.4075 -0.5434
7 H :fyyy 0.0012 0.1238 -0.7327 -0.4075 -0.5434
8 H :fyzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689
9 Cl :py 0.0000 -0.2373 -0.3136 1.0152 1.4322
10 Cl :py 0.0000 -0.8932 -1.6746 4.5372 4.6633
11 Cl :py -0.0000 0.4009 4.2478 -10.9482 -5.9503
12 Cl :py -0.0000 3.4423 -11.7343 29.3689 2.0313
13 Cl :py -0.0000 0.5060 1.2612 -2.4641 -1.5751
14 Cl :dyz -0.0000 0.1963 0.4601 0.2840 0.4998
15 Cl :dyz 0.0000 -0.9432 -1.0511 -0.6683 1.1338
16 Cl :dyz -0.0000 -2.3390 -0.2008 -0.2953 1.8067
17 Cl :fxxy -0.0648 -0.0111 0.0543 -0.1819 -0.0238
18 Cl :fyyy 0.0216 -0.0111 0.0543 -0.1819 -0.0238
19 Cl :fyzz 0.0000 0.0792 0.2119 -0.0835 -0.1292
20 Cl :fxxy 0.6507 -0.3889 1.7132 -3.9366 -0.6010
21 Cl :fyyy -0.2169 -0.3889 1.7132 -3.9366 -0.6010
22 Cl :fyzz -0.0000 1.3658 1.1822 -4.1320 -2.3044
23 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126
24 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126
25 Cl :g500 -0.0000 -0.0688 0.1166 0.0701 0.3188
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0043 0.0125 0.0148 0.1536 0.0000 -0.0083 -0.0626
2 H :dxy -0.0115 -0.0866 -0.0346 -1.5566 0.0000 0.0078 -0.0401
3 H :fxyz 0.0015 0.0019 0.0237 -0.0510 0.0000 -0.0164 -0.1122
4 Cl :dxy 0.1373 -0.9085 0.1024 0.1690 0.0000 -0.3714 0.0305
5 Cl :dxy 0.1008 1.5820 -0.1735 -0.2419 -0.0000 -2.4631 0.1043
6 Cl :dxy 0.9763 1.0400 -0.0746 0.3276 0.0000 -0.6104 0.0167
7 Cl :fxyz 0.0013 -0.0001 -0.0947 0.0232 0.0000 0.0412 1.2009
8 Cl :fxyz -0.0228 0.0544 1.0365 -0.9118 -0.0000 -0.0206 -0.7108
9 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 -0.2887 0.4422 -0.0180
10 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 0.2887 0.4422 -0.0180
11 Cl :g500 -0.0114 -0.2903 0.0165 0.0998 0.0000 0.3298 0.0265
Orbital 8 9 10
1 H :dxy 0.0348 -0.0337 -1.2733
2 H :dxy -1.0346 1.1165 0.7267
3 H :fxyz -0.1148 1.4815 -0.0194
4 Cl :dxy -0.0161 -0.3482 0.7681
5 Cl :dxy -0.4180 0.6546 -2.6996
6 Cl :dxy 0.1184 -0.0740 -0.1215
7 Cl :fxyz -0.0086 0.7458 -0.2198
8 Cl :fxyz -0.5870 0.4241 0.2558
9 Cl :g500 -0.0416 -0.0514 0.2618
10 Cl :g500 -0.0416 -0.0514 0.2618
11 Cl :g500 0.9315 -0.6934 0.3666
Total CPU time used in SIRIUS : 1.43 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Thu Jan 23 08:22:05 2020
Host name : nazare034.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 -104.8229
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5640
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0340
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0272
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0272
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 : -460.2153958482291500
Iter. 1: Coupled cluster CC2 energy : -460.2153715206957827
Iter. 2: Coupled cluster CC2 energy : -460.2158697721002341
Iter. 3: Coupled cluster CC2 energy : -460.2159280248247910
Iter. 4: Coupled cluster CC2 energy : -460.2159223348352270
Iter. 5: Coupled cluster CC2 energy : -460.2159220858045501
Iter. 6: Coupled cluster CC2 energy : -460.2159222859438046
Iter. 7: Coupled cluster CC2 energy : -460.2159222655093345
Iter. 8: Coupled cluster CC2 energy : -460.2159222631805164
CC2 energy converged to within 0.10D-07 is -460.215922263181
Final 2-norm of the CC vector function: 6.20110565D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9924789756
Total MP2 energy: -460.2153958482
Total CC2 energy: -460.2159222632
+--------------------------------------------+
! 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.110
Start vector guessed from diagonal
... selected element no. 87
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 0.5222851099 14.2121007915
2 0.5471503536 14.8887184920
3 0.5686150074 15.4728014326
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.693637153323607
@@ 1 2 -459.668771909597808
@@ 1 3 -459.647307255828537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6414 %
Double Excitation Contribution : 2.3586 %
||T1||/||T2|| : 6.4341
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 | | -0.695599 |
| 3 3 | 1 1 | 110 | | 0.695599 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047886 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4041 %
Double Excitation Contribution : 3.5959 %
||T1||/||T2|| : 5.1778
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 | | 0.919813 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.044625 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.054975 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.054975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7702 %
Double Excitation Contribution : 3.2298 %
||T1||/||T2|| : 5.4737
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 | | 0.217956 |
| 1 1 | 2 2 | 45 | | -0.276001 |
| 2 2 | 1 1 | 87 | | 0.640733 |
| 3 3 | 1 1 | 110 | | 0.640733 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047385 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.073145 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035943
--------------------------
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.110
Start vector guessed from diagonal
... selected element no. 87
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 0.4886570852 13.2970356929
2 0.5066759623 13.7873542811
3 0.5101291354 13.8813198990
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.727265177957349
@@ 1 2 -459.709246300842608
@@ 1 3 -459.705793127818538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4181 %
Double Excitation Contribution (+/-): 0.2337 % / 0.3482 %
||T1||/||T2|| : 13.0708
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 | | 0.668630 |
| 3 3 | 1 1 | 110 | | 0.668630 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4083 %
Double Excitation Contribution (+/-): 0.1890 % / 0.4027 %
||T1||/||T2|| : 12.9620
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 | | 0.225369 |
| 1 1 | 3 2 | 46 | | -0.220186 |
| 2 2 | 2 1 | 88 | | -0.624558 |
| 3 3 | 2 1 | 111 | | -0.624558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.004828 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.003736 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.003104 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.007752 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.003238 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.005155 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005034 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005164 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003491 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008246 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004801 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003801 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.005827 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.004447 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003818 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003859 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005846 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005513 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004751 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003720 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004153 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.003089 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004023 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.005419 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.003571 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.004494 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004362 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003347 |
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003171 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003738 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.007752 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.003238 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.005155 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005034 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005164 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003491 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008246 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004801 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003801 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.005827 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.004447 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003818 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003859 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005846 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005513 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004751 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003720 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004153 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.003089 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004023 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.005419 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.003571 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.004494 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004362 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003347 |
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003171 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003738 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009496 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004804 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006813 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005075 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006922 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004230 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005075 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006922 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.003789 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006802 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003087 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.003903 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004525 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006802 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003087 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.003903 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003158 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004230 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003158 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004525 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009496 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004804 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003694 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004896 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.003900 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.003391 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.003923 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004810 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.003213 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011091 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005236 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.003522 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.003446 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.005613 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003190 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006638 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004801 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011091 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005236 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.003522 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.005613 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003171 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006638 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.003953 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003511 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.003953 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.009785 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003221 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009785 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003221 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003511 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003694 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004896 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.003900 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.003391 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004801 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011091 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005236 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.003522 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.005613 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003171 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006638 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.003923 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004810 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.003213 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011091 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005236 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.003522 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.003446 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.005613 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003190 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006638 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003511 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.003953 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.003953 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2350 %
Double Excitation Contribution (+/-): 0.1903 % / 0.5747 %
||T1||/||T2|| : 11.3894
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 | | 0.699383 |
| 3 3 | 1 1 | 110 | | -0.699383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017493
*******************************************************************************
--------------------------
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 0.3696398913 10.0584131018
2 0.4423342264 12.0365265827
3 0.4914550152 13.3731712417
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.846282371869563
@@ 2 2 -459.773588036820797
@@ 2 3 -459.724467247936616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8819 %
Double Excitation Contribution : 3.1181 %
||T1||/||T2|| : 5.5741
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 | | 0.961353 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.073154 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.056754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4121 %
Double Excitation Contribution : 2.5879 %
||T1||/||T2|| : 6.1353
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 | | 0.667759 |
| 1 2 | 3 1 | 49 | | 0.662873 |
| 1 2 | 4 1 | 50 | | -0.204354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.033401 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9773 %
Double Excitation Contribution : 3.0227 %
||T1||/||T2|| : 5.6642
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 | | 0.699871 |
| 1 2 | 3 1 | 49 | | -0.673232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.044216 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.050421 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.041707 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.053363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034772
*******************************************************************************
--------------------------
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 0.3578642034 9.7379803340
2 0.4063487455 11.0573118380
3 0.4823883816 13.1264555896
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.858058059770656
@@ 2 2 -459.809573517645163
@@ 2 3 -459.733533881598703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.2539 % / 0.6743 %
||T1||/||T2|| : 10.3310
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 | | 0.941898 |
| 1 2 | 4 1 | 50 | | 0.251284 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030531 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.022047 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3709 %
Double Excitation Contribution (+/-): 0.1542 % / 0.4749 %
||T1||/||T2|| : 12.5677
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 | | 0.205466 |
| 1 2 | 2 1 | 48 | | 0.551561 |
| 1 2 | 3 1 | 49 | | 0.740129 |
| 1 2 | 4 1 | 50 | | -0.231115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003857 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004633 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005722 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005301 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.003803 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.005252 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004990 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.003298 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008222 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.010795 |
| 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.003227 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004446 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005638 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.006260 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.003551 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.006279 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.003681 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004452 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.011808 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007191 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.005134 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003860 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004135 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.005975 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.011400 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004227 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004133 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.003608 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004539 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.008119 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.005762 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.010879 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004566 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.004647 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.006916 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.003856 |
| 2 1 1 1 | 11 25 1 2 | 11 68 | (+) 6711 | 0.003261 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004117 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.003276 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004170 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.003602 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004702 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004384 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | 0.003829 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.004964 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004214 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.003933 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005241 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003929 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006038 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.003806 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004608 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006046 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006761 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.003535 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.003542 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004057 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006694 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005249 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.008615 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.003502 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.003459 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004405 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004373 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.003874 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005151 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.007182 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.004818 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.003633 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.005496 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.008245 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.004612 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.005652 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.003363 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.004087 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.004821 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006114 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.003795 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006364 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.003257 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.006655 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008241 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.004902 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005637 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.003644 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004537 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.003996 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.006658 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003860 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004211 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.003437 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004336 |
| 1 1 2 1 | 5 27 1 2 | 51 70 | (-) 6951 | 0.003234 |
| 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | -0.003465 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005962 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004340 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005447 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013026 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005180 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005556 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.003291 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004577 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.003856 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (+) 11836 | -0.003261 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.003479 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004117 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.005201 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.003738 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.003608 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004539 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.008119 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.005762 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.010879 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004340 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005447 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.004647 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.006916 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.003334 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.003928 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003515 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.005075 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.003580 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003213 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004667 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003860 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004441 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004566 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.003681 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.004014 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004085 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.003183 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.2359 % / 0.6617 %
||T1||/||T2|| : 10.5070
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 | | 0.783599 |
| 1 2 | 3 1 | 49 | | -0.586089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.021030 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023648 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.027813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
*******************************************************************************
--------------------------
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 0.3696398913 10.0584131018
2 0.4423342264 12.0365265827
3 0.4914550152 13.3731712417
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.846282371869563
@@ 3 2 -459.773588036820797
@@ 3 3 -459.724467247936616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8819 %
Double Excitation Contribution : 3.1181 %
||T1||/||T2|| : 5.5741
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 | | 0.961353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.056754 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.073154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4121 %
Double Excitation Contribution : 2.5879 %
||T1||/||T2|| : 6.1353
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 | | 0.667759 |
| 1 3 | 3 1 | 60 | | 0.662873 |
| 1 3 | 4 1 | 61 | | -0.204354 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.038442 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.033401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9773 %
Double Excitation Contribution : 3.0227 %
||T1||/||T2|| : 5.6642
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 | | 0.699871 |
| 1 3 | 3 1 | 60 | | -0.673232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.041707 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.044216 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.053363 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.050421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034772
*******************************************************************************
--------------------------
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 0.3578642034 9.7379803340
2 0.4063487455 11.0573118380
3 0.4823883816 13.1264555896
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.858058059770599
@@ 3 2 -459.809573517645106
@@ 3 3 -459.733533881598703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.2539 % / 0.6743 %
||T1||/||T2|| : 10.3310
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 | | 0.941898 |
| 1 3 | 4 1 | 61 | | 0.251284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026979 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030531 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3709 %
Double Excitation Contribution (+/-): 0.1542 % / 0.4749 %
||T1||/||T2|| : 12.5677
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 | | 0.205466 |
| 1 3 | 2 1 | 59 | | 0.551561 |
| 1 3 | 3 1 | 60 | | 0.740129 |
| 1 3 | 4 1 | 61 | | -0.231115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003857 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004633 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005722 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004647 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006916 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004340 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005447 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.008245 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.005652 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.004087 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.007182 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.004818 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.003633 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.004821 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006114 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.003795 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006364 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.003257 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.010795 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005638 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.006655 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008241 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.004902 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005637 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.003644 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004577 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.005134 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003860 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004135 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.003437 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004336 |
| 3 1 1 1 | 3 42 2 2 | 26 85 | (-) 8426 | 0.003234 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006761 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.005252 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.003608 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004539 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.008119 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.005762 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.010879 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004566 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.003542 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004057 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006694 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005249 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.008615 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.003502 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.003459 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004405 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004373 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.003874 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005151 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.003608 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004539 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.008119 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.005762 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.010879 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.003479 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.005201 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.003738 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.005301 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.003803 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004990 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.003298 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013026 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005180 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005556 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.003291 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.006260 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.003551 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.006279 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.003681 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004452 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.011400 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.006658 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003860 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.011808 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007191 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004227 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004133 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.004647 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.006916 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004211 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.003276 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004170 |
| 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | 0.003829 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004214 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.003602 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004702 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.003933 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005241 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003929 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006038 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.003806 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004608 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005962 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004340 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005447 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.003535 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004566 |
| 4 2 1 1 | 10 13 1 2 | 10 36 | (+) 15590 | 0.003261 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004117 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003860 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.003681 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.003856 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.003928 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.003363 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004446 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.003996 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003860 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.004612 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (+) 17851 | 0.003261 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.004014 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.004964 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006046 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004667 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004085 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.003183 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004441 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.005496 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008222 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.005975 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.003856 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.003334 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004384 |
| 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | 0.003465 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003213 |
| 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.003227 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004537 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003515 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004117 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.005075 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.003580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.2359 % / 0.6617 %
||T1||/||T2|| : 10.5070
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 | | 0.783599 |
| 1 3 | 3 1 | 60 | | -0.586089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023648 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.027813 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.021030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5222853700 14.2121078693
2 0.5259640972 14.3122111303
3 0.5684372079 15.4679632626
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.693636893218866
@@ 4 2 -459.689958165954124
@@ 4 3 -459.647485055311734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1341 %
Double Excitation Contribution : 2.8659 %
||T1||/||T2|| : 5.8218
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 | | 0.693790 |
| 3 2 | 1 1 | 23 | | 0.693789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044904 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050608 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044904 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197113
Printed all double excitations greater than 0.033858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2791 %
Double Excitation Contribution : 2.7209 %
||T1||/||T2|| : 5.9794
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 | | -0.694012 |
| 3 2 | 1 1 | 23 | | 0.694014 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042325 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042325 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042325 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6187 %
Double Excitation Contribution : 2.3813 %
||T1||/||T2|| : 6.4026
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 | | -0.693770 |
| 3 2 | 2 1 | 24 | | 0.693742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007415 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007415 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010005 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009320 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010005 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009321 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.007666 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009263 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.011826 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.025822 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012148 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008545 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.008248 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.015267 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006293 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.015818 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.025823 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012148 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.015266 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015818 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.025823 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.015269 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012149 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015818 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.007667 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008546 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009264 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.008248 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.011827 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.025823 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.015268 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006294 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012149 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.015818 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.007164 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.013130 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.007164 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.007164 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.013131 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007770 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.013131 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007770 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007770 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007769 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.007164 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.013132 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.013487 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007732 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.007811 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008298 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.014370 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.006467 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009660 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010620 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011927 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016750 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008380 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010804 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008189 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.012858 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008345 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.007486 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.013488 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007731 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.009141 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008907 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.007666 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009139 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008348 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.007390 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.008907 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.006927 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.012858 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007301 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.009138 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008907 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.006287 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013030 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013487 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007838 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007731 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.023132 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.006468 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011135 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.011310 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.012858 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011125 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.009482 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007281 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.012858 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011654 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.007667 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.006288 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008349 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.007391 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.008907 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.006927 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011654 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013031 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.013488 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007838 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007732 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.014370 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.006469 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009661 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.012858 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016752 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010804 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008190 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.012858 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007301 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.007811 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.009140 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.023131 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.006468 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011136 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.011311 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.012858 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008299 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010621 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011927 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011127 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008380 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.009482 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007281 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.012858 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008345 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.007486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.006173
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5101294785 13.8813292371
2 0.5271255978 14.3438171692
3 0.5415212840 14.7355437181
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.705792784650782
@@ 4 2 -459.688796665361679
@@ 4 3 -459.674400979131690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2350 %
Double Excitation Contribution (+/-): 0.1903 % / 0.5746 %
||T1||/||T2|| : 11.3895
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 | | 0.699382 |
| 3 2 | 1 1 | 23 | | 0.699383 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019623 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1231 %
Double Excitation Contribution (+/-): 0.1979 % / 0.6790 %
||T1||/||T2|| : 10.6317
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 | | -0.700804 |
| 3 2 | 1 1 | 23 | | 0.700804 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024294 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4347 %
Double Excitation Contribution (+/-): 0.1287 % / 0.4365 %
||T1||/||T2|| : 13.2630
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 | | 0.695565 |
| 3 2 | 2 1 | 24 | | 0.695593 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003644 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003644 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004923 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004558 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004923 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004557 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003424 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004198 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007055 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004296 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004818 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004209 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003089 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004807 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012041 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005886 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.003846 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.006560 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007160 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004807 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012041 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.003847 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.006560 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005885 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007161 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003424 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004199 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007055 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004819 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004209 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004295 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003089 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003404 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005102 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004928 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.003710 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.003330 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.003614 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.003711 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.006452 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003844 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006658 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.006452 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004842 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003534 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003842 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003668 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003669 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004927 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003404 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005101 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.003750 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006367 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006893 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004265 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004016 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004690 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004057 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005061 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003708 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005728 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006569 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003521 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004095 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | 0.003209 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005360 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004084 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003211 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004109 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.003691 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006001 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003479 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.003707 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004113 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004492 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004108 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003952 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003593 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003266 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004403 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003411 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006364 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | -0.003052 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003324 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.003080 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006356 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.005857 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006664 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003825 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003844 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.011486 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003987 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005236 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004395 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005086 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003819 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004472 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.003707 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.003081 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004108 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003952 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003594 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003266 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004402 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003410 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | 0.003052 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004471 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006357 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.005857 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.006664 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003824 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003843 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005998 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006889 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004691 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006364 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004265 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006570 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004016 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003480 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005361 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004083 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003323 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.003749 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006366 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004113 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.004492 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.011480 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003987 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005236 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004395 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004058 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005061 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003708 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005728 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005087 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003521 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004095 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | 0.003208 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003819 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003211 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004108 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.003690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.003007
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 : -460.2159222631805164
Iter. 1: Coupled cluster CCSD energy : -460.2294466083699263
Iter. 2: Coupled cluster CCSD energy : -460.2335318628743153
Iter. 3: Coupled cluster CCSD energy : -460.2335466469731386
Iter. 4: Coupled cluster CCSD energy : -460.2335318167939135
Iter. 5: Coupled cluster CCSD energy : -460.2335315841437478
Iter. 6: Coupled cluster CCSD energy : -460.2335313767234197
Iter. 7: Coupled cluster CCSD energy : -460.2335318151853585
Iter. 8: Coupled cluster CCSD energy : -460.2335318170996743
CCSD energy converged to within 0.10D-07 is -460.233531817100
Final 2-norm of the CC vector function: 1.89439220D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.2159222632
Total CCSD energy: -460.2335318171
+--------------------------------------------+
! 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 0.5190718316 14.1246630433
2 0.5425311204 14.7630227618
3 0.5660851835 15.4039614226
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.714459985459143
@@ 1 2 -459.691000696746414
@@ 1 3 -459.667446633643181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7072 %
Double Excitation Contribution : 3.2928 %
||T1||/||T2|| : 5.4194
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 | | -0.692053 |
| 3 3 | 1 1 | 110 | | 0.692053 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054447 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9937 %
Double Excitation Contribution : 5.0063 %
||T1||/||T2|| : 4.3560
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 | | 0.923533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.051093 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.054710 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.054710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.194929
Printed all double excitations greater than 0.044750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.300656 |
| 2 2 | 1 1 | 87 | | 0.640206 |
| 3 3 | 1 1 | 110 | | 0.640206 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.050865 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.072926 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.050865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
--------------------------
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 0.4874239843 13.2634813103
2 0.5033521194 13.6969079137
3 0.5080169664 13.8238448570
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.746107832785583
@@ 1 2 -459.730179697706376
@@ 1 3 -459.725514850732168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2627 %
Double Excitation Contribution (+/-): 0.2742 % / 0.4630 %
||T1||/||T2|| : 11.6034
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 | | 0.664185 |
| 3 3 | 1 1 | 110 | | 0.664185 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.2089 % / 0.6155 %
||T1||/||T2|| : 10.9677
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 | | 0.238308 |
| 1 1 | 3 2 | 46 | | -0.224326 |
| 2 2 | 2 1 | 88 | | -0.615287 |
| 3 3 | 2 1 | 111 | | -0.615287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.005599 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.003743 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.004261 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.008830 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.006542 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004621 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.006757 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004504 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010492 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004534 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004816 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.006696 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.004345 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.003702 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004237 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004355 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005911 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005664 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005794 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003968 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005199 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004471 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006661 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004398 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.004879 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004397 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003658 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003938 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.008830 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.006542 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004621 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.006757 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004504 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010492 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004534 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004816 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.006696 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.004345 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.003702 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004237 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004355 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005911 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005664 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005794 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003968 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005199 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004471 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006661 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004398 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.004879 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004397 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003658 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003938 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012470 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005723 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008088 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005974 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007876 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004154 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005974 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007876 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004849 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006878 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004058 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004766 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006878 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004058 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004154 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004766 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012470 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005723 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004034 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005152 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004492 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004194 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005294 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005701 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004524 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.013462 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006825 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004542 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005091 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004265 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.007497 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003765 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.003676 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008216 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004534 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.013462 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006825 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004542 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007497 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003676 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008216 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.005855 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003643 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.005855 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010284 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010284 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003643 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004034 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005152 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004492 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004194 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004534 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.013462 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006825 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004542 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007497 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003676 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008216 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005294 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005701 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004524 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.013462 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006825 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004542 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005091 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004265 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.007497 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003765 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.003676 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008216 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003643 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.005855 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.005855 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.003632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0297 %
Double Excitation Contribution (+/-): 0.1776 % / 0.7927 %
||T1||/||T2|| : 10.1024
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 | | 0.698451 |
| 3 3 | 1 1 | 110 | | -0.698451 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019701
*******************************************************************************
--------------------------
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 0.3688086766 10.0357945985
2 0.4385958941 11.9348013871
3 0.4886510058 13.2968702638
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.864723140514343
@@ 2 2 -459.794935923007472
@@ 2 3 -459.744880811285157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1748 %
Double Excitation Contribution : 3.8252 %
||T1||/||T2|| : 5.0142
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 | | 0.955597 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077039 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.055799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3135 %
Double Excitation Contribution : 3.6865 %
||T1||/||T2|| : 5.1113
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 | | 0.649380 |
| 1 2 | 3 1 | 49 | | 0.669812 |
| 1 2 | 4 1 | 50 | | -0.206886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.042568 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.042250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9883 %
Double Excitation Contribution : 4.0117 %
||T1||/||T2|| : 4.8915
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 | | 0.707494 |
| 1 2 | 3 1 | 49 | | -0.656549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.045902 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.056469 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044796 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.058826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040058
*******************************************************************************
--------------------------
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 0.3568425962 9.7101809886
2 0.4036195317 10.9830461522
3 0.4801958164 13.0667928563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.876689220866524
@@ 2 2 -459.829912285381454
@@ 2 3 -459.753336000691945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9136 %
Double Excitation Contribution (+/-): 0.2344 % / 0.8520 %
||T1||/||T2|| : 9.5418
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 | | 0.937295 |
| 1 2 | 4 1 | 50 | | 0.258249 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.032820 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1527 %
Double Excitation Contribution (+/-): 0.1569 % / 0.6905 %
||T1||/||T2|| : 10.8176
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 | | 0.212355 |
| 1 2 | 2 1 | 48 | | 0.542952 |
| 1 2 | 3 1 | 49 | | 0.743535 |
| 1 2 | 4 1 | 50 | | -0.229999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004106 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006044 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007935 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.003782 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005250 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.003892 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006082 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006088 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.003951 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.003828 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007658 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011181 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004084 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005919 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004060 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.007720 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.008598 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005466 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005638 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004054 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.015145 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008987 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006228 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005551 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005415 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.005641 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.013335 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004229 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004421 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003849 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.003923 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004463 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009517 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.005795 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013177 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.003923 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006390 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005811 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008982 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004946 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.003883 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004168 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004988 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004090 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005240 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004368 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.003965 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005103 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004100 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005904 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004114 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005423 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006276 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007075 |
| 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003729 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004173 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004675 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003785 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007638 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004968 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010034 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004940 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005060 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005166 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004822 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006451 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004027 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.007759 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.004843 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004219 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.005517 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.009134 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.004608 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006044 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.004737 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.004688 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006771 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004067 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007218 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.003868 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.006425 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007491 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006035 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004852 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007598 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.003767 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004689 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003826 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007508 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005551 |
| 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | -0.003696 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.003964 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004497 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004344 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005139 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006403 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005755 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007331 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014950 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006066 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006459 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004060 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004141 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004383 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005925 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004946 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004510 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.003883 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.005925 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004119 |
| 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | -0.003729 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.003923 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004463 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009517 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.005795 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013177 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.003923 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005755 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007331 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005811 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008982 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004852 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.003754 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005221 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003797 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.005796 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004118 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004054 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003692 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005358 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004060 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005551 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005253 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006390 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.003951 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005466 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.003964 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005107 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004368 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.003723 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004060 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.003682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.2238 % / 0.8832 %
||T1||/||T2|| : 9.4519
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 | | 0.786178 |
| 1 2 | 3 1 | 49 | | -0.579290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.021068 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025025 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.030648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
*******************************************************************************
--------------------------
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 0.3688086766 10.0357945985
2 0.4385958941 11.9348013871
3 0.4886510058 13.2968702638
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.864723140514457
@@ 3 2 -459.794935923007586
@@ 3 3 -459.744880811285100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1748 %
Double Excitation Contribution : 3.8252 %
||T1||/||T2|| : 5.0142
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 | | 0.955597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.055799 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3135 %
Double Excitation Contribution : 3.6865 %
||T1||/||T2|| : 5.1113
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 | | 0.649380 |
| 1 3 | 3 1 | 60 | | 0.669812 |
| 1 3 | 4 1 | 61 | | -0.206886 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.042250 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.042568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9883 %
Double Excitation Contribution : 4.0117 %
||T1||/||T2|| : 4.8915
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 | | 0.707494 |
| 1 3 | 3 1 | 60 | | -0.656549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044796 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.045902 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.058826 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.056469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040058
*******************************************************************************
--------------------------
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 0.3568425962 9.7101809886
2 0.4036195317 10.9830461522
3 0.4801958164 13.0667928563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.876689220866638
@@ 3 2 -459.829912285381567
@@ 3 3 -459.753336000692059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9136 %
Double Excitation Contribution (+/-): 0.2344 % / 0.8520 %
||T1||/||T2|| : 9.5418
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 | | 0.937295 |
| 1 3 | 4 1 | 61 | | 0.258249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027236 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.032820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1527 %
Double Excitation Contribution (+/-): 0.1569 % / 0.6905 %
||T1||/||T2|| : 10.8176
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 | | 0.212355 |
| 1 3 | 2 1 | 59 | | 0.542952 |
| 1 3 | 3 1 | 60 | | 0.743535 |
| 1 3 | 4 1 | 61 | | -0.229999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004106 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006044 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007935 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.003782 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005811 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008982 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005755 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007331 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004027 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.009134 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006044 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.004737 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.007759 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.004843 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004219 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.004688 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006771 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004067 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007218 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.003868 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011181 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005919 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.006425 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007491 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006035 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004852 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007598 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.003767 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004383 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005925 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006228 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005551 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005415 |
| 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | -0.003696 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004344 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005139 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007075 |
| 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.003729 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006082 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004060 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.003923 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004463 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009517 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.005795 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013177 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.003923 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006390 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004675 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003785 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007638 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004968 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010034 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004940 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005060 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005166 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004822 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006451 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.003923 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004463 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009517 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.005795 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013177 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.003923 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004510 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.005925 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004119 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.005250 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.003892 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006088 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.003951 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.003828 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014950 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006066 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006459 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004060 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004141 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.007720 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.008598 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005466 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005638 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004054 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.013335 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003826 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007508 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005551 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.015145 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008987 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004229 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004421 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003849 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005811 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008982 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.003964 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004497 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004168 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004368 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004988 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.003965 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005103 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004100 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005904 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004114 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005423 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006403 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005755 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007331 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004173 |
| 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003729 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006390 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004054 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.003964 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.003883 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004060 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005551 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.003951 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005466 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004852 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004946 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005221 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004084 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004060 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005551 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.004608 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005107 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005240 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006276 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005358 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004368 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.003723 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005253 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.005517 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007658 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.005641 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004946 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.003754 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004090 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003692 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004689 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003797 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.003883 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.005796 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.003682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.2238 % / 0.8832 %
||T1||/||T2|| : 9.4519
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 | | 0.786178 |
| 1 3 | 3 1 | 60 | | -0.579290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025025 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.030648 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.021068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
*******************************************************************************
--------------------------
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 0.5190716594 14.1246583553
2 0.5227708934 14.2253196345
3 0.5624124704 15.3040218177
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.714460157739666
@@ 4 2 -459.710760923683836
@@ 4 3 -459.671119346656496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0553 %
Double Excitation Contribution : 3.9447 %
||T1||/||T2|| : 4.9346
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 | | 0.689716 |
| 3 2 | 1 1 | 23 | | 0.689716 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049445 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.059081 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049445 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.059081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2599 %
Double Excitation Contribution : 3.7401 %
||T1||/||T2|| : 5.0732
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 | | -0.690095 |
| 3 2 | 1 1 | 23 | | 0.690095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046671 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046671 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046671 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3317 %
Double Excitation Contribution : 3.6683 %
||T1||/||T2|| : 5.1245
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 | | -0.688864 |
| 3 2 | 2 1 | 24 | | 0.688858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007778 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007778 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009528 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010996 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009528 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010996 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.009621 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011158 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016157 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.031290 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016112 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011345 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.010238 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.020425 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008741 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008102 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019397 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.031290 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016112 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.020425 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.008102 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019397 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.031290 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.020425 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016112 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.008102 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019397 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.009621 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011346 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011158 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.010238 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016157 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.031290 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.020425 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008741 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016112 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008102 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019397 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010918 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015161 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010918 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010918 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015161 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007838 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015161 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007838 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007838 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007838 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010918 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015161 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019728 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011858 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010259 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012290 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015450 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009799 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011173 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013548 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018478 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008111 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010961 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008557 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018259 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009068 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008366 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019728 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011857 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.015105 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011952 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009726 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.015105 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011237 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011952 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.008498 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018259 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.015105 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011952 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009625 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.008790 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017357 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019728 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009700 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011857 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.031536 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015345 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.013911 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018259 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009905 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.007837 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018259 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013302 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009726 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.008790 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011237 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011952 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008498 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013302 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017357 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019728 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009700 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011858 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015450 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009799 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018259 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018478 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010961 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008557 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018259 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009625 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010259 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.015105 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.031536 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015345 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.013911 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018259 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012291 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011173 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013548 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009905 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008111 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.007837 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018259 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009068 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.007661
*******************************************************************************
--------------------------
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 0.5080156988 13.8238103660
2 0.5233573730 14.2412785572
3 0.5376329089 14.6297356487
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.725516118254916
@@ 4 2 -459.710174444050210
@@ 4 3 -459.695898908172524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0296 %
Double Excitation Contribution (+/-): 0.1777 % / 0.7927 %
||T1||/||T2|| : 10.1022
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 | | 0.698448 |
| 3 2 | 1 1 | 23 | | 0.698448 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.022252 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.022252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8448 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9657 %
||T1||/||T2|| : 9.2499
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 | | -0.699616 |
| 3 2 | 1 1 | 23 | | 0.699616 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028476 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1926 %
Double Excitation Contribution (+/-): 0.1327 % / 0.6747 %
||T1||/||T2|| : 11.0843
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 | | 0.694803 |
| 3 2 | 2 1 | 24 | | 0.694803 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003881 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003881 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005258 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005633 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005258 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005633 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004412 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004874 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004155 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007825 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005385 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005285 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004714 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004640 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.015761 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008174 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004147 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.009602 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004006 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009270 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004640 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.015761 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004147 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.009602 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008174 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004006 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009270 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004412 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004874 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004155 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007825 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005285 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004714 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005385 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005633 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005149 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005792 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004512 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.003686 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005792 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.007794 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004222 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006472 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.007794 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005233 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003834 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004222 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003738 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003738 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005149 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005633 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005050 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006509 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004154 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007963 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004527 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004997 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003816 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005620 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003788 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006868 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006793 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003771 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004253 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005634 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004448 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004800 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004389 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005103 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.004935 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004367 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007805 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005642 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003689 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003605 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006121 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004281 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009325 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004435 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008819 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006135 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010228 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004933 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005975 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.015536 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005292 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006498 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006014 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004957 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003842 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004769 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.004935 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004435 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005642 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003689 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003605 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006121 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004281 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004769 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008819 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006135 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010228 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004933 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005975 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005103 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007963 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004997 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009325 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004527 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006793 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005634 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004448 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005050 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006509 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004367 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007805 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.015536 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005292 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006498 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006014 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004154 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003816 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005620 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003788 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006868 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004957 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003771 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004253 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003842 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004800 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.003594
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 : -460.2335318170996743
Iter. 1: Coupled cluster CC3 energy : -460.2421599362726852
Iter. 2: Coupled cluster CC3 energy : -460.2426190677784916
Iter. 3: Coupled cluster CC3 energy : -460.2427224721851076
Iter. 4: Coupled cluster CC3 energy : -460.2427242867638029
Iter. 5: Coupled cluster CC3 energy : -460.2427224697175348
Iter. 6: Coupled cluster CC3 energy : -460.2427226646598228
Iter. 7: Coupled cluster CC3 energy : -460.2427227390736562
Iter. 8: Coupled cluster CC3 energy : -460.2427227423762588
CC3 energy converged to within 0.10D-07 is -460.242722742376
Final 2-norm of the CC vector function: 5.56138541D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.2335318171
Total CC3 energy: -460.2427227424
+--------------------------------------------+
! 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= 0.566085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5172402666 14.0748236246
2 0.5398604507 14.6903501429
3 0.5628131983 15.3149261779
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.725482475728086
@@ 1 2 -459.702862291709096
@@ 1 3 -459.679909544057807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1556 %
Double Excitation Contribution : 3.8444 %
||T1||/||T2|| : 5.0012
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 | | -0.690069 |
| 3 3 | 1 1 | 110 | | 0.690069 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060399 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7072 %
Double Excitation Contribution : 6.2928 %
||T1||/||T2|| : 3.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058875 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.066344 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.193605
Printed all double excitations greater than 0.050171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6727 %
Double Excitation Contribution : 5.3273 %
||T1||/||T2|| : 4.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.286451 |
| 2 2 | 1 1 | 87 | | 0.642337 |
| 3 3 | 1 1 | 110 | | 0.642337 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057668 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.087746 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046162
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= 0.562813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517242 14.074862
2 0.539861 14.690370
3 0.562813 15.314931
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.679909353453525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1556 %
Double Excitation Contribution : 3.8444 %
||T1||/||T2|| : 5.0012
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 | | -0.690069 |
| 3 3 | 1 1 | 110 | | 0.690069 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060399 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7072 %
Double Excitation Contribution : 6.2928 %
||T1||/||T2|| : 3.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058875 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.066344 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.193605
Printed all double excitations greater than 0.050171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6726 %
Double Excitation Contribution : 5.3274 %
||T1||/||T2|| : 4.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.286453 |
| 2 2 | 1 1 | 87 | | 0.642334 |
| 3 3 | 1 1 | 110 | | 0.642334 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057667 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.087746 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046162
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= 0.539861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517272 14.075685
2 0.539891 14.691190
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.702831410388512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1612 %
Double Excitation Contribution : 3.8388 %
||T1||/||T2|| : 5.0050
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 | | -0.690089 |
| 3 3 | 1 1 | 110 | | 0.690089 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060333 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7218 %
Double Excitation Contribution : 6.2782 %
||T1||/||T2|| : 3.8637
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 | | 0.919631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058793 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.066184 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050112
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517299 14.076430
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.725423452518726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1667 %
Double Excitation Contribution : 3.8333 %
||T1||/||T2|| : 5.0087
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 | | -0.690110 |
| 3 3 | 1 1 | 110 | | 0.690110 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060266 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039157
--------------------------
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= 0.508017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4868594393 13.2481192598
2 0.5028882953 13.6842866188
3 0.5066406376 13.7863930465
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.755863303048272
@@ 1 2 -459.739834447051692
@@ 1 3 -459.736082104760442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.3403 % / 0.5244 %
||T1||/||T2|| : 10.7070
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 | | 0.664326 |
| 3 3 | 1 1 | 110 | | 0.664326 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2473 % / 0.7137 %
||T1||/||T2|| : 10.1517
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 | | 0.255462 |
| 1 1 | 3 2 | 46 | | -0.228749 |
| 2 2 | 2 1 | 88 | | -0.610681 |
| 3 3 | 2 1 | 111 | | -0.610681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.006530 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.004372 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.004219 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.004118 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005419 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.004068 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.010006 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007216 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005123 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007480 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004725 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011397 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004838 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005049 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.008520 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.005923 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004790 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004105 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004936 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005197 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.006831 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.006290 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.006205 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004178 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005312 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004809 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.007142 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004527 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.005472 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004827 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003982 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.004195 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.010006 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007216 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005123 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007480 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004725 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011397 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004838 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005049 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.008520 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.005923 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004790 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004105 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004936 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005197 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.006831 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.006290 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.006205 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004178 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005312 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004809 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.007142 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004527 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.005472 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004827 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003982 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.004195 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013716 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005948 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009141 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006979 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008992 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004323 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006979 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008992 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005389 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007531 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004311 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004956 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007531 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004311 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004323 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004956 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013716 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005948 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004066 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005436 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004517 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004433 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005671 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006194 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004816 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014316 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007033 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005074 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005946 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004837 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008097 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003926 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008404 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004838 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014316 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007033 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005074 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008097 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008404 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007372 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007372 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010729 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010729 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004066 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005436 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004517 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004433 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004838 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014316 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007033 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005074 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008097 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008404 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005671 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006194 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004816 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014316 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007033 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005074 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005946 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004837 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008097 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003926 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008404 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007372 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8412 %
Double Excitation Contribution (+/-): 0.2128 % / 0.9460 %
||T1||/||T2|| : 9.2355
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 | | 0.697793 |
| 3 3 | 1 1 | 110 | | -0.697793 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.047044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021530
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= 0.506641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486859 13.248110
2 0.502888 13.684287
3 0.506640 13.786382
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 -459.736082522720835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.3403 % / 0.5244 %
||T1||/||T2|| : 10.7070
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 | | 0.664327 |
| 3 3 | 1 1 | 110 | | 0.664327 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2473 % / 0.7137 %
||T1||/||T2|| : 10.1517
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 | | 0.255462 |
| 1 1 | 3 2 | 46 | | -0.228749 |
| 2 2 | 2 1 | 88 | | -0.610681 |
| 3 3 | 2 1 | 111 | | -0.610681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.006530 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.004372 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.004219 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.004118 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005419 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.004068 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.010006 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007216 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005123 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007480 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004725 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011397 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004838 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005049 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.008520 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.005923 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004790 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004105 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004936 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005197 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.006831 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.006290 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.006205 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004178 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005312 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004809 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.007142 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004527 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.005472 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004827 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003982 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.004195 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.010006 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007216 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005123 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007480 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004725 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011397 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004838 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005049 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.008520 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.005923 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004790 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004105 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004936 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005197 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.006831 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.006290 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.006205 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004178 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005312 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004809 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.007142 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004527 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.005472 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004827 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003982 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.004195 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013716 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005948 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009141 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006979 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008992 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004323 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006979 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008992 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005389 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007531 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004311 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004956 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007531 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004311 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004323 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004956 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013716 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005948 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004066 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005436 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004517 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004433 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005671 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006194 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004816 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014316 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007033 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005074 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005946 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004837 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008097 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003926 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008404 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004838 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014316 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007033 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005074 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008097 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008404 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007372 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007372 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010729 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010729 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004066 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005436 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004517 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004433 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004838 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014316 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007033 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005074 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008097 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008404 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005671 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006194 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004816 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014316 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007033 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005074 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005946 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004837 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008097 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003926 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008404 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007372 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8412 %
Double Excitation Contribution (+/-): 0.2128 % / 0.9460 %
||T1||/||T2|| : 9.2355
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 | | 0.697793 |
| 3 3 | 1 1 | 110 | | -0.697793 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.047044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021530
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= 0.502888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486858 13.248084
2 0.502888 13.684290
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.739834335440378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.3403 % / 0.5244 %
||T1||/||T2|| : 10.7070
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 | | 0.664328 |
| 3 3 | 1 1 | 110 | | 0.664328 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2473 % / 0.7137 %
||T1||/||T2|| : 10.1517
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 | | 0.255462 |
| 1 1 | 3 2 | 46 | | -0.228749 |
| 2 2 | 2 1 | 88 | | -0.610681 |
| 3 3 | 2 1 | 111 | | -0.610681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.006530 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.004372 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.004219 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.004118 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005419 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.004068 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.010006 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007216 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005123 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007480 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004725 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011397 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004838 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005049 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.008520 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.005923 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004790 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004105 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004935 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005197 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.006831 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.006290 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.006205 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004178 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005312 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004809 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.007142 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004527 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.005472 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004827 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003982 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.004195 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.010006 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007216 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005123 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007480 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004725 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011397 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004838 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005049 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.008520 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.005923 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004790 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004105 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004935 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005197 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.006831 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.006290 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.006205 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004178 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005312 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004809 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.007142 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004527 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.005472 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004827 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003982 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.004195 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013716 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005948 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009141 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006979 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008992 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004323 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006979 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008992 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005389 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007531 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004311 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004956 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007531 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004311 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004323 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004956 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013716 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005948 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004066 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005436 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004517 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004433 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005671 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006194 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004816 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014316 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007033 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005074 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005946 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004837 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008097 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003926 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008404 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004838 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014316 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007033 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005074 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008097 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008404 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007372 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007372 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010729 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010729 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004066 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005436 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004517 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004433 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004838 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014316 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007033 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005074 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008097 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008404 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005671 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006194 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004816 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014316 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007033 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005074 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005946 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004837 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008097 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003926 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008404 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007372 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003921
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486854 13.247978
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.755868499746839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1352 %
Double Excitation Contribution (+/-): 0.3403 % / 0.5244 %
||T1||/||T2|| : 10.7070
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 | | 0.664328 |
| 3 3 | 1 1 | 110 | | 0.664328 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018598
*******************************************************************************
--------------------------
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= 0.488651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666933001 9.9782322761
2 0.4371446146 11.8953100625
3 0.4864640218 13.2373594022
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.876029442282061
@@ 2 2 -459.805578127801084
@@ 2 3 -459.756258720552069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3730 %
Double Excitation Contribution : 4.6270 %
||T1||/||T2|| : 4.5401
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087924 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8007 %
Double Excitation Contribution : 4.1993 %
||T1||/||T2|| : 4.7764
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 | | 0.650256 |
| 1 2 | 3 1 | 49 | | 0.666627 |
| 1 2 | 4 1 | 50 | | -0.205749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047207 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2291 %
Double Excitation Contribution : 4.7709 %
||T1||/||T2|| : 4.4677
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 | | 0.703323 |
| 1 2 | 3 1 | 49 | | -0.655178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054118 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.063133 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050882 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.065677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043685
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= 0.486464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366694 9.978251
2 0.437147 11.895362
3 0.486465 13.237393
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 -459.756257501478558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3730 %
Double Excitation Contribution : 4.6270 %
||T1||/||T2|| : 4.5401
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 | | 0.951454 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087924 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8007 %
Double Excitation Contribution : 4.1993 %
||T1||/||T2|| : 4.7764
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 | | 0.650260 |
| 1 2 | 3 1 | 49 | | 0.666623 |
| 1 2 | 4 1 | 50 | | -0.205749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047207 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2291 %
Double Excitation Contribution : 4.7709 %
||T1||/||T2|| : 4.4677
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 | | 0.703317 |
| 1 2 | 3 1 | 49 | | -0.655185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054118 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.063134 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050881 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.065677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043685
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= 0.437147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366746 9.979668
2 0.437206 11.896989
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 -459.805516441746306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3915 %
Double Excitation Contribution : 4.6085 %
||T1||/||T2|| : 4.5496
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 | | 0.951558 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087636 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.066804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8100 %
Double Excitation Contribution : 4.1900 %
||T1||/||T2|| : 4.7818
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 | | 0.650319 |
| 1 2 | 3 1 | 49 | | 0.666649 |
| 1 2 | 4 1 | 50 | | -0.205718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047119 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040939
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366817 9.981606
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.875905448014350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4155 %
Double Excitation Contribution : 4.5845 %
||T1||/||T2|| : 4.5621
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 | | 0.951688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087266 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.066418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042823
*******************************************************************************
--------------------------
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= 0.480196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3553141224 9.6685891008
2 0.4030166401 10.9666406355
3 0.4785190169 13.0211648206
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.887408619942960
@@ 2 2 -459.839706102321486
@@ 2 3 -459.764203725478922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.2992 % / 1.0308 %
||T1||/||T2|| : 8.6132
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 | | 0.937401 |
| 1 2 | 4 1 | 50 | | 0.256250 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037724 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025631 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1852 % / 0.7889 %
||T1||/||T2|| : 10.0825
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 | | 0.206707 |
| 1 2 | 2 1 | 48 | | 0.547043 |
| 1 2 | 3 1 | 49 | | 0.741632 |
| 1 2 | 4 1 | 50 | | -0.230558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006268 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.004557 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006643 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006616 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004299 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.004020 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009343 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.013279 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004493 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006415 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004210 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.008378 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009162 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005862 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005850 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004216 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016847 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009591 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006515 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005700 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005547 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006723 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.015367 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004794 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004931 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004087 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.004095 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004754 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010208 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006153 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013986 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004181 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006762 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.006407 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009740 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005555 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004206 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004360 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005348 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004487 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005764 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004751 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.004270 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005538 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004409 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006377 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004468 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005756 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006763 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007582 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004350 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005128 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004032 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008166 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005281 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010664 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005439 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005492 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005356 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004973 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006602 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004226 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.008720 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005432 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004348 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.006619 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.010724 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005422 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007133 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.005049 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.005519 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.007644 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004469 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007776 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004043 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.007534 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008746 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006791 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005361 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008117 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004037 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005190 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004103 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007998 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005700 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004369 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004732 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004744 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005540 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006729 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005942 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007528 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016980 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006633 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006855 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004210 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004297 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004458 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006077 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005555 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004997 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004206 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.006352 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004296 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.004095 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004754 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010208 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006153 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013986 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004181 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005942 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007528 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.006407 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009740 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005361 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004015 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004192 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005755 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004127 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.006206 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004291 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004216 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003972 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005771 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004210 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005700 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005426 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006762 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004299 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005862 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004369 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005626 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004586 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004210 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6557 %
Double Excitation Contribution (+/-): 0.2828 % / 1.0615 %
||T1||/||T2|| : 8.5665
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 | | 0.784280 |
| 1 2 | 3 1 | 49 | | -0.580032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025444 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029403 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.034813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023189
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= 0.478519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355313 9.668549
2 0.403017 10.966642
3 0.478518 13.021136
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 -459.764204775024041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.2992 % / 1.0308 %
||T1||/||T2|| : 8.6132
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 | | 0.937404 |
| 1 2 | 4 1 | 50 | | 0.256247 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037725 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025631 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1852 % / 0.7889 %
||T1||/||T2|| : 10.0825
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 | | 0.206695 |
| 1 2 | 2 1 | 48 | | 0.547047 |
| 1 2 | 3 1 | 49 | | 0.741632 |
| 1 2 | 4 1 | 50 | | -0.230561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006268 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.004556 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006643 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006616 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004299 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.004020 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009343 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.013280 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004493 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006415 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004210 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.008378 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009162 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005862 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005850 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004216 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016847 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009591 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006515 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005700 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005547 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006723 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.015367 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004794 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004931 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004087 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.004094 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004754 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010208 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006153 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013986 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004181 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006762 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.006407 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009740 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005555 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004206 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004360 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005348 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004487 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005764 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004751 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.004270 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005538 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004409 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006377 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004468 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005756 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006763 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007582 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004350 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005128 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004032 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008166 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005281 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010664 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005440 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005492 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005356 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004973 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006602 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004226 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.008719 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005432 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004347 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.006619 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.010724 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005422 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007133 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.005049 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.005519 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.007644 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004469 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007776 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004043 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.007534 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008746 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006791 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005361 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008117 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004037 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005190 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004103 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007998 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005700 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004369 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004732 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004744 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005540 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006729 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005942 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007528 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016980 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006633 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006855 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004210 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004297 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004458 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006077 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005555 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004997 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004206 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.006352 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004296 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.004094 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004754 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010208 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006153 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013986 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004181 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005942 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007528 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.006407 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009740 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005361 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004015 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004192 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005755 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004127 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.006206 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004291 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004216 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003972 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005771 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004210 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005700 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005426 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006762 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004299 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005862 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004369 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005626 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004586 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004210 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6557 %
Double Excitation Contribution (+/-): 0.2828 % / 1.0615 %
||T1||/||T2|| : 8.5665
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 | | 0.784277 |
| 1 2 | 3 1 | 49 | | -0.580036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025444 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029403 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.034813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023189
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= 0.403017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355378 9.670328
2 0.403084 10.968480
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.839638515461388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6782 %
Double Excitation Contribution (+/-): 0.2970 % / 1.0248 %
||T1||/||T2|| : 8.6402
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 | | 0.937467 |
| 1 2 | 4 1 | 50 | | 0.256204 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037535 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025436 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0292 %
Double Excitation Contribution (+/-): 0.1844 % / 0.7864 %
||T1||/||T2|| : 10.0998
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 | | 0.206655 |
| 1 2 | 2 1 | 48 | | 0.547089 |
| 1 2 | 3 1 | 49 | | 0.741644 |
| 1 2 | 4 1 | 50 | | -0.230558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004132 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006596 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008652 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004050 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006237 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.004539 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006629 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006607 |
| 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004292 |
| 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.004018 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009297 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.013223 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004485 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006406 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004209 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.008360 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009152 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005854 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005847 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004213 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016806 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009577 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006510 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005698 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005544 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006695 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.015314 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004777 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004917 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004084 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.004085 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004748 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010194 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006145 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013968 |
| 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004178 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006756 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.006396 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009725 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005540 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004197 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004355 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005339 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004469 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005752 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004742 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.004260 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005527 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004400 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006365 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004461 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005749 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006750 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007568 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004347 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005118 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004027 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008154 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005273 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010649 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005432 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005483 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005353 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004972 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006600 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004218 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.008669 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005410 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004341 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.006569 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.010658 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005395 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007100 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.005039 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.005494 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.007620 |
| 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004459 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007765 |
| 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004041 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.007496 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008705 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006770 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005353 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008105 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004031 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005178 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004096 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007988 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005698 |
| 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004364 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004725 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004732 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005530 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006719 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005941 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007526 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016927 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006622 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006849 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004209 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004295 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004457 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006075 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005540 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004987 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004197 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.006343 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004293 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.004085 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004748 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010194 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006145 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013968 |
| 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004178 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005941 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007526 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.006396 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009725 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005353 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004003 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004179 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005746 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004119 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.006197 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004288 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004213 |
| 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003965 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005763 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004209 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005698 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005423 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006756 |
| 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004292 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005854 |
| 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004364 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005615 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004580 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004209 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.003941
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355418 9.671421
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.887304559650261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2958 % / 1.0215 %
||T1||/||T2|| : 8.6553
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 | | 0.937503 |
| 1 2 | 4 1 | 50 | | 0.256178 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037435 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025340 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022954
*******************************************************************************
--------------------------
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= 0.488651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666933001 9.9782322761
2 0.4371446146 11.8953100625
3 0.4864640218 13.2373594022
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.876029442282061
@@ 3 2 -459.805578127801084
@@ 3 3 -459.756258720552069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3730 %
Double Excitation Contribution : 4.6270 %
||T1||/||T2|| : 4.5401
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067102 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8007 %
Double Excitation Contribution : 4.1993 %
||T1||/||T2|| : 4.7764
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 | | 0.650256 |
| 1 3 | 3 1 | 60 | | 0.666627 |
| 1 3 | 4 1 | 61 | | -0.205749 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047696 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2291 %
Double Excitation Contribution : 4.7709 %
||T1||/||T2|| : 4.4677
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 | | 0.703323 |
| 1 3 | 3 1 | 60 | | -0.655178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050882 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054118 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.065677 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.063133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043685
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= 0.486464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366694 9.978251
2 0.437147 11.895362
3 0.486465 13.237393
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 -459.756257501478558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3730 %
Double Excitation Contribution : 4.6270 %
||T1||/||T2|| : 4.5401
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 | | 0.951454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067102 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8007 %
Double Excitation Contribution : 4.1993 %
||T1||/||T2|| : 4.7764
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 | | 0.650260 |
| 1 3 | 3 1 | 60 | | 0.666623 |
| 1 3 | 4 1 | 61 | | -0.205749 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047696 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2291 %
Double Excitation Contribution : 4.7709 %
||T1||/||T2|| : 4.4677
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 | | 0.703317 |
| 1 3 | 3 1 | 60 | | -0.655185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050881 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054118 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.065677 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.063134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043685
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= 0.437147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366746 9.979668
2 0.437206 11.896989
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 -459.805516441746306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3915 %
Double Excitation Contribution : 4.6085 %
||T1||/||T2|| : 4.5496
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 | | 0.951558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.066804 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8100 %
Double Excitation Contribution : 4.1900 %
||T1||/||T2|| : 4.7818
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 | | 0.650319 |
| 1 3 | 3 1 | 60 | | 0.666649 |
| 1 3 | 4 1 | 61 | | -0.205718 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047590 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040939
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366817 9.981606
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.875905448014350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4155 %
Double Excitation Contribution : 4.5845 %
||T1||/||T2|| : 4.5621
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 | | 0.951688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.066418 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042823
*******************************************************************************
--------------------------
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= 0.480196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3553141224 9.6685891008
2 0.4030166401 10.9666406355
3 0.4785190169 13.0211648206
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.887408619942960
@@ 3 2 -459.839706102321486
@@ 3 3 -459.764203725478808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.2992 % / 1.0308 %
||T1||/||T2|| : 8.6132
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 | | 0.937401 |
| 1 3 | 4 1 | 61 | | 0.256250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032734 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037724 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1852 % / 0.7889 %
||T1||/||T2|| : 10.0825
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 | | 0.206707 |
| 1 3 | 2 1 | 59 | | 0.547043 |
| 1 3 | 3 1 | 60 | | 0.741632 |
| 1 3 | 4 1 | 61 | | -0.230558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.006407 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009740 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005942 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007528 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004226 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.010724 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007133 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.005049 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.008720 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005432 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004348 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.005519 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.007644 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004469 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007776 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004043 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.013279 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006415 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.007534 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008746 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006791 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005361 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008117 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004037 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004458 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006077 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006515 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005700 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005547 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004744 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005540 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007582 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006643 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004210 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.004095 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004754 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010208 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006153 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013986 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004181 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006762 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005128 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004032 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008166 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005281 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010664 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005439 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005492 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005356 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004973 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006602 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.004095 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004754 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010208 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006153 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013986 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004181 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004997 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.006352 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004296 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006268 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.004557 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006616 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004299 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.004020 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016980 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006633 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006855 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004210 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004297 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.008378 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009162 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005862 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005850 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004216 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.015367 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004103 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007998 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005700 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016847 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009591 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004794 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004931 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004087 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.006407 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009740 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004369 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004732 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004360 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004751 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005348 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.004270 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005538 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004409 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006377 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004468 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005756 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006729 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005942 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007528 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004350 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006762 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004216 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004369 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004206 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004210 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005700 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004299 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005862 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005361 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005555 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005755 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004493 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004210 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005700 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004015 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005422 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005626 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005764 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006763 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005771 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004586 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005426 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.006619 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009343 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006723 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005555 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004192 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004487 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003972 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005190 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004127 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004206 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.006206 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6557 %
Double Excitation Contribution (+/-): 0.2828 % / 1.0615 %
||T1||/||T2|| : 8.5665
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 | | 0.784280 |
| 1 3 | 3 1 | 60 | | -0.580032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029403 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.034813 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023189
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= 0.478519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355313 9.668549
2 0.403017 10.966642
3 0.478518 13.021136
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 -459.764204775023984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.2992 % / 1.0308 %
||T1||/||T2|| : 8.6132
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 | | 0.937404 |
| 1 3 | 4 1 | 61 | | 0.256247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032735 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037725 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1852 % / 0.7889 %
||T1||/||T2|| : 10.0825
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 | | 0.206695 |
| 1 3 | 2 1 | 59 | | 0.547047 |
| 1 3 | 3 1 | 60 | | 0.741632 |
| 1 3 | 4 1 | 61 | | -0.230561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.006407 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009740 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005942 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007528 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004226 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.010724 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007133 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.005049 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.008719 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005432 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004347 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.005519 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.007644 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004469 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007776 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004043 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.013280 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006415 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.007534 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008746 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006791 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005361 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008117 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004037 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004458 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006077 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006515 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005700 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005547 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004744 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005540 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007582 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006643 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004210 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.004094 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004754 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010208 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006153 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013986 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004181 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006762 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005128 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004032 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008166 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005281 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010664 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005440 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005492 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005356 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004973 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006602 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.004094 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004754 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010208 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006153 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013986 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004181 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004997 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.006352 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004296 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006268 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.004556 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006616 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004299 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.004020 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016980 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006633 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006855 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004210 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004297 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.008378 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009162 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005862 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005850 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004216 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.015367 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004103 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007998 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005700 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016847 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009591 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004794 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004931 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004087 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.006407 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009740 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004369 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004732 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004360 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004751 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005348 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.004270 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005538 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004409 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006377 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004468 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005756 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006729 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005942 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007528 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004350 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006762 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004216 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004369 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004206 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004210 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005700 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004299 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005862 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005361 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005555 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005755 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004493 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004210 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005700 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004015 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005422 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005626 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005764 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006763 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005771 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004586 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005426 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.006619 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009343 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006723 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005555 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004192 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004487 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003972 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005190 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004127 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004206 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.006206 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6557 %
Double Excitation Contribution (+/-): 0.2828 % / 1.0615 %
||T1||/||T2|| : 8.5665
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 | | 0.784277 |
| 1 3 | 3 1 | 60 | | -0.580036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029403 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.034813 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023189
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= 0.403017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355378 9.670328
2 0.403084 10.968480
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.839638515461388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6782 %
Double Excitation Contribution (+/-): 0.2970 % / 1.0248 %
||T1||/||T2|| : 8.6402
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 | | 0.937467 |
| 1 3 | 4 1 | 61 | | 0.256204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032523 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037535 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0292 %
Double Excitation Contribution (+/-): 0.1844 % / 0.7864 %
||T1||/||T2|| : 10.0998
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 | | 0.206655 |
| 1 3 | 2 1 | 59 | | 0.547089 |
| 1 3 | 3 1 | 60 | | 0.741644 |
| 1 3 | 4 1 | 61 | | -0.230558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004132 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006596 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008652 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004050 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.006396 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009725 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005941 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007526 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004218 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.010658 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007100 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.005039 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.008669 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005410 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004341 |
| 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.005494 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.007620 |
| 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004459 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007765 |
| 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004041 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.013223 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006406 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.007496 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008705 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006770 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005353 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008105 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004031 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004457 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006075 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006510 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005698 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005544 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004732 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005530 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007568 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006629 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004209 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.004085 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004748 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010194 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006145 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013968 |
| 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004178 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006756 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005118 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004027 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008154 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005273 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010649 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005432 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005483 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005353 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004972 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006600 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.004085 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004748 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010194 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006145 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013968 |
| 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004178 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004987 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.006343 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004293 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006237 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.004539 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006607 |
| 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004292 |
| 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.004018 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016927 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006622 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006849 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004209 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004295 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.008360 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009152 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005854 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005847 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004213 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.015314 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004096 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007988 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005698 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016806 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009577 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004777 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004917 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004084 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.006396 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009725 |
| 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004364 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004725 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004355 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004742 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005339 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.004260 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005527 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004400 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006365 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004461 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005749 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006719 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005941 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007526 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004347 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006756 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004213 |
| 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004364 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004197 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004209 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005698 |
| 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004292 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005854 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005353 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005540 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005746 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004485 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004209 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005698 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004003 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005395 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005615 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005752 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006750 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005763 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004580 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005423 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.006569 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009297 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006695 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005540 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004179 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004469 |
| 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003965 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005178 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004119 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004197 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.006197 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.003941
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355418 9.671421
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.887304559650261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2958 % / 1.0215 %
||T1||/||T2|| : 8.6553
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 | | 0.937503 |
| 1 3 | 4 1 | 61 | | 0.256178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032416 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037435 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022954
*******************************************************************************
--------------------------
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= 0.562412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5172443232 14.0749340100
2 0.5209492406 14.1757499390
3 0.5615834740 15.2814636776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.725478419139677
@@ 4 2 -459.721773501806183
@@ 4 3 -459.681139268354059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3635 %
Double Excitation Contribution : 4.6365 %
||T1||/||T2|| : 4.5352
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 | | 0.687220 |
| 3 2 | 1 1 | 23 | | 0.687220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056311 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063968 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056311 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5335 %
Double Excitation Contribution : 4.4665 %
||T1||/||T2|| : 4.6248
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 | | -0.687499 |
| 3 2 | 1 1 | 23 | | 0.687499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053707 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053707 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053707 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8944 %
Double Excitation Contribution : 4.1056 %
||T1||/||T2|| : 4.8329
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 | | -0.687402 |
| 3 2 | 2 1 | 24 | | 0.687396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009894 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011214 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009894 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011214 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010317 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012172 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017039 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033183 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016586 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012602 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011400 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.022108 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009216 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008362 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020108 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033183 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016586 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.022108 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.008362 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020108 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033184 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.022108 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016586 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.008362 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020108 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010317 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012603 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012172 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011400 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017039 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033184 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.022108 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009216 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016586 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008362 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020108 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012232 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016176 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012232 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012232 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016176 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008343 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016177 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008343 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008343 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008343 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012232 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016177 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020926 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012269 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011435 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012666 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018182 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010565 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012187 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014591 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020190 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008537 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011498 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008880 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018815 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009425 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008708 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020926 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012269 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.016421 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012324 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.010538 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.016421 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012029 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012324 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.008821 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018815 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.016421 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012324 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009475 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009491 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018463 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020926 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010063 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012269 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034913 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016567 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014551 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018815 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010814 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008111 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018815 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013905 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.010538 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009491 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012029 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012324 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008821 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013905 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018463 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020926 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010063 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012269 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018182 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010565 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018815 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020190 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011498 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008881 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018815 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009475 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011435 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.016421 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034913 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016567 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014551 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018815 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012666 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012187 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014591 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010814 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008537 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008111 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018815 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009426 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.008105
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= 0.561583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517245 14.074951
2 0.520950 14.175763
3 0.561584 15.281482
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 -459.681138599845269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3635 %
Double Excitation Contribution : 4.6365 %
||T1||/||T2|| : 4.5352
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 | | 0.687220 |
| 3 2 | 1 1 | 23 | | 0.687220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056311 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063968 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056311 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5335 %
Double Excitation Contribution : 4.4665 %
||T1||/||T2|| : 4.6248
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 | | -0.687499 |
| 3 2 | 1 1 | 23 | | 0.687499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053707 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053707 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053707 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8944 %
Double Excitation Contribution : 4.1056 %
||T1||/||T2|| : 4.8329
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 | | -0.687402 |
| 3 2 | 2 1 | 24 | | 0.687396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009894 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011214 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009894 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011214 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010317 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012172 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017039 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033183 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016586 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012602 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011400 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.022108 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009216 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008362 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020108 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033183 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016586 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.022108 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.008362 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020108 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033184 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.022108 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016586 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.008362 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020108 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010317 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012603 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012172 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011400 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017039 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033184 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.022108 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009216 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016586 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008362 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020108 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012232 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016176 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012232 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012232 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016176 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008343 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016177 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008343 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008343 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008343 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012232 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016177 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020926 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012269 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011435 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012666 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018182 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010565 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012187 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014591 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020190 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008537 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011498 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008880 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018815 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009425 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008708 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020926 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012269 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.016421 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012324 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.010538 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.016421 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012029 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012324 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.008821 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018815 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.016421 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012324 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009475 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009491 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018463 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020926 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010063 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012269 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034913 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016567 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014551 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018815 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010814 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008111 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018815 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013905 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.010538 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009491 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012029 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012324 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008821 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013905 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018463 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020926 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010063 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012269 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018182 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010565 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018815 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020190 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011498 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008881 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018815 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009475 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011435 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.016421 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034913 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016567 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014551 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018815 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012666 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012187 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014591 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010814 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008537 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008111 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018815 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009426 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.008105
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= 0.520950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517293 14.076253
2 0.520993 14.176940
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.721729774841378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3758 %
Double Excitation Contribution : 4.6242 %
||T1||/||T2|| : 4.5415
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 | | 0.687266 |
| 3 2 | 1 1 | 23 | | 0.687266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056187 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063866 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056187 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5450 %
Double Excitation Contribution : 4.4550 %
||T1||/||T2|| : 4.6311
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 | | -0.687541 |
| 3 2 | 1 1 | 23 | | 0.687541 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053591 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053591 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053591 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042214
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517296 14.076327
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 -459.725427239383976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3758 %
Double Excitation Contribution : 4.6242 %
||T1||/||T2|| : 4.5415
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 | | 0.687266 |
| 3 2 | 1 1 | 23 | | 0.687266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056187 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063866 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056187 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
*******************************************************************************
--------------------------
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= 0.537633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5066143368 13.7856773651
2 0.5219237285 14.2022671047
3 0.5374793654 14.6255575164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.736108405571258
@@ 4 2 -459.720799013869396
@@ 4 3 -459.705243376991007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9479 %
||T1||/||T2|| : 9.2264
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 | | 0.697784 |
| 3 2 | 1 1 | 23 | | 0.697784 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025808 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6228 %
Double Excitation Contribution (+/-): 0.2318 % / 1.1454 %
||T1||/||T2|| : 8.4624
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 | | -0.698837 |
| 3 2 | 1 1 | 23 | | 0.698837 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031158 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1537 % / 0.7578 %
||T1||/||T2|| : 10.4265
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 | | 0.694656 |
| 3 2 | 2 1 | 24 | | 0.694656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003902 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003902 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005413 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005742 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005413 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005742 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004655 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005254 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004352 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008310 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005552 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005824 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.005037 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004896 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016731 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008433 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004461 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.010431 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004134 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009598 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004896 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016731 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004461 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.010431 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008433 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004134 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009598 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004655 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005254 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004352 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008310 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005824 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.005037 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005552 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005873 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005412 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004038 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.006552 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005343 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004038 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004229 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.006552 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008377 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004393 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007101 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008377 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005572 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004046 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004393 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003932 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003932 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005412 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005873 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005622 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007411 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004325 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009161 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004967 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005330 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004251 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006108 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004153 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007384 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007478 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004015 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004471 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005907 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004605 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004975 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004559 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006114 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005338 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004863 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.008531 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006015 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003993 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003859 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006331 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004435 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009630 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004782 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009380 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006534 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010932 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005125 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006213 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017334 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005788 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006851 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006239 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005349 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003915 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005013 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005338 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004782 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006015 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003993 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003859 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006331 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004435 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005013 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009380 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006534 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010932 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005125 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006213 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006114 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009161 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005330 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009630 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004967 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007478 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005907 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004605 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005622 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007411 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004863 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.008531 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017334 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005788 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006851 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006239 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004325 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004251 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006108 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004153 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007384 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005349 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004015 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004471 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003915 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004975 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.003819
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= 0.537479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506614 13.785676
2 0.521924 14.202266
3 0.537479 14.625558
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 -459.705243350672561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9479 %
||T1||/||T2|| : 9.2264
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 | | 0.697784 |
| 3 2 | 1 1 | 23 | | 0.697784 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025808 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6228 %
Double Excitation Contribution (+/-): 0.2318 % / 1.1454 %
||T1||/||T2|| : 8.4624
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 | | -0.698837 |
| 3 2 | 1 1 | 23 | | 0.698837 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031158 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1537 % / 0.7578 %
||T1||/||T2|| : 10.4265
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 | | 0.694656 |
| 3 2 | 2 1 | 24 | | 0.694656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003902 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003902 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005413 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005742 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005413 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005742 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004655 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005254 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004352 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008310 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005552 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005824 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.005037 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004896 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016731 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008433 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004461 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.010431 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004134 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009598 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004896 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016731 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004461 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.010431 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008433 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004134 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009598 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004655 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005254 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004352 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008310 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005824 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.005037 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005552 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005873 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005412 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004038 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.006552 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005343 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004038 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004229 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.006552 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008377 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004393 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007101 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008377 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005572 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004046 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004393 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003932 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003932 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005412 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005873 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005622 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007411 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004325 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009161 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004967 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005330 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004251 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006108 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004153 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007384 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007478 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004015 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004471 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005907 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004605 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004975 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004559 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006114 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005338 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004863 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.008531 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006015 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003993 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003859 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006331 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004435 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009630 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004782 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009380 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006534 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010932 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005125 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006213 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017334 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005788 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006851 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006239 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005349 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003915 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005013 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005338 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004782 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006015 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003993 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003859 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006331 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004435 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005013 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009380 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006534 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010932 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005125 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006213 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006114 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009161 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005330 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009630 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004967 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007478 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005907 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004605 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005622 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007411 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004863 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.008531 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017334 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005788 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006851 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006239 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004325 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004251 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006108 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004153 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007384 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005349 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004015 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004471 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003915 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004975 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.003819
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= 0.521924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506609 13.785542
2 0.521941 14.202743
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.720781523436074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9479 %
||T1||/||T2|| : 9.2264
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 | | 0.697784 |
| 3 2 | 1 1 | 23 | | 0.697784 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025808 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.2314 % / 1.1443 %
||T1||/||T2|| : 8.4670
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 | | -0.698843 |
| 3 2 | 1 1 | 23 | | 0.698843 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031138 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506642 13.786436
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.736080512006765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8411 %
Double Excitation Contribution (+/-): 0.2128 % / 0.9461 %
||T1||/||T2|| : 9.2354
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 | | 0.697792 |
| 3 2 | 1 1 | 23 | | 0.697792 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025764 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021530
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9924789756
Total MP2 energy: -460.2153958482
Total CC2 energy: -460.2159222632
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5222851 | 14.21210 | 114628.331 | 97.64 |
| ^1A1 | 2 | 0.5471504 | 14.88872 | 120085.621 | 96.40 |
| ^1A1 | 3 | 0.5686150 | 15.47280 | 124796.568 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4886571 | 13.29704 | 107247.833 | 99.42 |
| ^3A1 | 2 | 0.5066760 | 13.78735 | 111202.519 | 99.41 |
| ^3A1 | 3 | 0.5101291 | 13.88132 | 111960.403 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3696399 | 10.05841 | 81126.578 | 96.88 |
| ^1B1 | 2 | 0.4423342 | 12.03653 | 97081.140 | 97.41 |
| ^1B1 | 3 | 0.4914550 | 13.37317 | 107861.907 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3578642 | 9.73798 | 78542.113 | 99.07 |
| ^3B1 | 2 | 0.4063487 | 11.05731 | 89183.240 | 99.37 |
| ^3B1 | 3 | 0.4823884 | 13.12646 | 105872.011 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3696399 | 10.05841 | 81126.578 | 96.88 |
| ^1B2 | 2 | 0.4423342 | 12.03653 | 97081.140 | 97.41 |
| ^1B2 | 3 | 0.4914550 | 13.37317 | 107861.907 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3578642 | 9.73798 | 78542.113 | 99.07 |
| ^3B2 | 2 | 0.4063487 | 11.05731 | 89183.240 | 99.37 |
| ^3B2 | 3 | 0.4823884 | 13.12646 | 105872.011 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5222854 | 14.21211 | 114628.388 | 97.13 |
| ^1A2 | 2 | 0.5259641 | 14.31221 | 115435.775 | 97.28 |
| ^1A2 | 3 | 0.5684372 | 15.46796 | 124757.546 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5101295 | 13.88133 | 111960.478 | 99.24 |
| ^3A2 | 2 | 0.5271256 | 14.34382 | 115690.695 | 99.12 |
| ^3A2 | 3 | 0.5415213 | 14.73554 | 118850.183 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6936371533
2 ^1A1 -459.6687719096
3 ^1A1 -459.6473072558
1 ^3A1 -459.7272651780
2 ^3A1 -459.7092463008
3 ^3A1 -459.7057931278
1 ^1B1 -459.8462823719
2 ^1B1 -459.7735880368
3 ^1B1 -459.7244672479
1 ^3B1 -459.8580580598
2 ^3B1 -459.8095735176
3 ^3B1 -459.7335338816
1 ^1B2 -459.8462823719
2 ^1B2 -459.7735880368
3 ^1B2 -459.7244672479
1 ^3B2 -459.8580580598
2 ^3B2 -459.8095735176
3 ^3B2 -459.7335338816
1 ^1A2 -459.6936368932
2 ^1A2 -459.6899581660
3 ^1A2 -459.6474850553
1 ^3A2 -459.7057927847
2 ^3A2 -459.6887966654
3 ^3A2 -459.6744009791
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.2159222632
Total CCSD energy: -460.2335318171
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5190718 | 14.12466 | 113923.098 | 96.71 |
| ^1A1 | 2 | 0.5425311 | 14.76302 | 119071.817 | 94.99 |
| ^1A1 | 3 | 0.5660852 | 15.40396 | 124241.336 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4874240 | 13.26348 | 106977.198 | 99.26 |
| ^3A1 | 2 | 0.5033521 | 13.69691 | 110473.020 | 99.18 |
| ^3A1 | 3 | 0.5080170 | 13.82384 | 111496.835 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3688087 | 10.03579 | 80944.148 | 96.17 |
| ^1B1 | 2 | 0.4385959 | 11.93480 | 96260.671 | 96.31 |
| ^1B1 | 3 | 0.4886510 | 13.29687 | 107246.498 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3568426 | 9.71018 | 78317.897 | 98.91 |
| ^3B1 | 2 | 0.4036195 | 10.98305 | 88584.247 | 99.15 |
| ^3B1 | 3 | 0.4801958 | 13.06679 | 105390.799 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3688087 | 10.03579 | 80944.148 | 96.17 |
| ^1B2 | 2 | 0.4385959 | 11.93480 | 96260.671 | 96.31 |
| ^1B2 | 3 | 0.4886510 | 13.29687 | 107246.498 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3568426 | 9.71018 | 78317.897 | 98.91 |
| ^3B2 | 2 | 0.4036195 | 10.98305 | 88584.247 | 99.15 |
| ^3B2 | 3 | 0.4801958 | 13.06679 | 105390.799 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5190717 | 14.12466 | 113923.060 | 96.06 |
| ^1A2 | 2 | 0.5227709 | 14.22532 | 114734.948 | 96.26 |
| ^1A2 | 3 | 0.5624125 | 15.30402 | 123435.268 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5080157 | 13.82381 | 111496.557 | 99.03 |
| ^3A2 | 2 | 0.5233574 | 14.24128 | 114863.665 | 98.84 |
| ^3A2 | 3 | 0.5376329 | 14.62974 | 117996.783 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7144599855
2 ^1A1 -459.6910006967
3 ^1A1 -459.6674466336
1 ^3A1 -459.7461078328
2 ^3A1 -459.7301796977
3 ^3A1 -459.7255148507
1 ^1B1 -459.8647231405
2 ^1B1 -459.7949359230
3 ^1B1 -459.7448808113
1 ^3B1 -459.8766892209
2 ^3B1 -459.8299122854
3 ^3B1 -459.7533360007
1 ^1B2 -459.8647231405
2 ^1B2 -459.7949359230
3 ^1B2 -459.7448808113
1 ^3B2 -459.8766892209
2 ^3B2 -459.8299122854
3 ^3B2 -459.7533360007
1 ^1A2 -459.7144601577
2 ^1A2 -459.7107609237
3 ^1A2 -459.6711193467
1 ^3A2 -459.7255161183
2 ^3A2 -459.7101744441
3 ^3A2 -459.6958989082
Total SCF energy: -459.9924789756
Total RSTAR energy: -460.2335318171
Total CC3 energy: -460.2427227424
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5172993 | 14.07643 | 113534.070 | 96.17 |
| ^1A1 | 2 | 0.5398913 | 14.69119 | 118492.450 | 93.72 |
| ^1A1 | 3 | 0.5628134 | 15.31493 | 123523.260 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4868542 | 13.24798 | 106852.154 | 99.14 |
| ^3A1 | 2 | 0.5028884 | 13.68429 | 110371.247 | 99.04 |
| ^3A1 | 3 | 0.5066402 | 13.78638 | 111194.674 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3668173 | 9.98161 | 80507.090 | 95.42 |
| ^1B1 | 2 | 0.4372063 | 11.89699 | 95955.691 | 95.81 |
| ^1B1 | 3 | 0.4864652 | 13.23739 | 106766.778 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3554182 | 9.67142 | 78005.274 | 98.68 |
| ^3B1 | 2 | 0.4030842 | 10.96848 | 88466.761 | 99.03 |
| ^3B1 | 3 | 0.4785180 | 13.02114 | 105022.554 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3668173 | 9.98161 | 80507.090 | 95.42 |
| ^1B2 | 2 | 0.4372063 | 11.89699 | 95955.691 | 95.81 |
| ^1B2 | 3 | 0.4864652 | 13.23739 | 106766.778 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3554182 | 9.67142 | 78005.274 | 98.68 |
| ^3B2 | 2 | 0.4030842 | 10.96848 | 88466.761 | 99.03 |
| ^3B2 | 3 | 0.4785180 | 13.02114 | 105022.554 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5172955 | 14.07633 | 113533.239 | 95.38 |
| ^1A2 | 2 | 0.5209930 | 14.17694 | 114344.738 | 95.55 |
| ^1A2 | 3 | 0.5615841 | 15.28148 | 123253.472 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5066422 | 13.78644 | 111195.116 | 98.84 |
| ^3A2 | 2 | 0.5219412 | 14.20274 | 114552.856 | 98.62 |
| ^3A2 | 3 | 0.5374794 | 14.62556 | 117963.090 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7254234525
2 ^1A1 -459.7028314104
3 ^1A1 -459.6799093535
1 ^3A1 -459.7558684997
2 ^3A1 -459.7398343354
3 ^3A1 -459.7360825227
1 ^1B1 -459.8759054480
2 ^1B1 -459.8055164417
3 ^1B1 -459.7562575015
1 ^3B1 -459.8873045597
2 ^3B1 -459.8396385155
3 ^3B1 -459.7642047750
1 ^1B2 -459.8759054480
2 ^1B2 -459.8055164417
3 ^1B2 -459.7562575015
1 ^3B2 -459.8873045597
2 ^3B2 -459.8396385155
3 ^3B2 -459.7642047750
1 ^1A2 -459.7254272394
2 ^1A2 -459.7217297748
3 ^1A2 -459.6811385998
1 ^3A2 -459.7360805120
2 ^3A2 -459.7207815234
3 ^3A2 -459.7052433507
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6725.541 1697.971
Date and time (Linux) : Thu Jan 23 08:50:23 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 52 minutes 9 seconds
Total wall time used in DALTON: 28 minutes 19 seconds
Date and time (Linux) : Thu Jan 23 08:50:23 2020
Host name : nazare034.cluster
Reference in New Issue Copy Permalink